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


IFLAB-ZINC03865919

 MMsINC code: MMs02005803
Type: Neutral
Formula: C18H29NO3
SMILES:   OC(=O)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)CC(C)C
InChI:   InChI=1/C18H29NO3/c1-11(2)3-15(17(21)22)19-16(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,14-,15-,18-/m0/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)=68.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -5.85836  SlogP: 3.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114369  Sterimol/B1: 2.5525  Sterimol/B2: 3.33462  Sterimol/B3: 4.49945
  Sterimol/B4: 7.10906  Sterimol/L: 14.9882 
 
 Surface and Volume Properties
  Accessible surface: 551.114  Positive charged surface: 416.461  Negative charged surface: 134.653  Volume: 312.125
  Hydrophobic surface: 408.194  Hydrophilic surface: 142.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02005804
IFLAB-ZINC03865919