logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC06041708

 MMsINC code: MMs02519892
Type: Neutral
Formula: C30H30N2O4
SMILES:   O1C(C(=O)N2CCCCC2)C(OC1(C)C)C(=O)Nc1c2c(c3c(c1)c1c(cc3)cccc1
)cccc2
InChI:   InChI=1/C30H30N2O4/c1-30(2)35-26(27(36-30)29(34)32-16-8-3-9-17-32)28(33)31-25-18-24-20-11-5-4-10-19(20)14-15-22(24)21-12-6-7-13-23(21)25/h4-7,10-15,18,26-27H,3,8-9,16-17H2,1-2H3,(H,31,33)/t26-,27-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=164.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.58 g/mol  logS: -9.18584  SlogP: 5.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359961  Sterimol/B1: 2.21065  Sterimol/B2: 2.43162  Sterimol/B3: 4.91675
  Sterimol/B4: 10.8191  Sterimol/L: 19.0191 
 
 Surface and Volume Properties
  Accessible surface: 743.159  Positive charged surface: 438.867  Negative charged surface: 271.694  Volume: 463.75
  Hydrophobic surface: 649.125  Hydrophilic surface: 94.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.