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


OTAVA-ZINC06143954

 MMsINC code: MMs02607217
Type: Tautomer
Formula: C30H30N2O6
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OC)cc2)C(=O)C1=O)c1cc(Oc2ccccc2
)ccc1
InChI:   InChI=1/C30H30N2O6/c1-36-23-12-10-21(11-13-23)28(33)26-27(22-6-5-9-25(20-22)38-24-7-3-2-4-8-24)32(30(35)29(26)34)15-14-31-16-18-37-19-17-31/h2-13,20,26-27H,14-19H2,1H3/t26-,27-/m0/s1

Download   format file 
Drug Similarity  |  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)=168.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.578 g/mol  logS: -5.7834  SlogP: 3.8667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100636  Sterimol/B1: 2.13268  Sterimol/B2: 5.50243  Sterimol/B3: 5.92212
  Sterimol/B4: 9.36127  Sterimol/L: 18.427 
 
 Surface and Volume Properties
  Accessible surface: 767.789  Positive charged surface: 529.435  Negative charged surface: 238.354  Volume: 485.875
  Hydrophobic surface: 643.679  Hydrophilic surface: 124.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs02607214
OTAVA-ZINC06143954