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ENAMINE-ZINC05262713

 MMsINC code: MMs01604061
Type: Neutral
Formula: C23H31NO4
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C23H31NO4/c1-2-6-19(18-7-4-3-5-8-18)24-20(25)14-28-21(26)22-10-16-9-17(11-22)13-23(27,12-16)15-22/h3-5,7-8,16-17,19,27H,2,6,9-15H2,1H3,(H,24,25)/t16-,17+,19-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -4.53513  SlogP: 3.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661489  Sterimol/B1: 2.12799  Sterimol/B2: 3.05148  Sterimol/B3: 4.81789
  Sterimol/B4: 8.15872  Sterimol/L: 18.8046 
 
 Surface and Volume Properties
  Accessible surface: 676.786  Positive charged surface: 476.823  Negative charged surface: 199.963  Volume: 381.375
  Hydrophobic surface: 558.034  Hydrophilic surface: 118.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.