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ENAMINE-ZINC05943784

 MMsINC code: MMs01648282
Type: Neutral
Formula: C23H29NO4
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OC(C(=O)N1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C23H29NO4/c1-15(20(25)24-8-4-6-18-5-2-3-7-19(18)24)28-21(26)22-10-16-9-17(11-22)13-23(27,12-16)14-22/h2-3,5,7,15-17,27H,4,6,8-14H2,1H3/t15-,16-,17+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.15375  SlogP: 3.22877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059288  Sterimol/B1: 2.63577  Sterimol/B2: 2.6798  Sterimol/B3: 5.22792
  Sterimol/B4: 7.44615  Sterimol/L: 17.5116 
 
 Surface and Volume Properties
  Accessible surface: 624.787  Positive charged surface: 436.154  Negative charged surface: 188.633  Volume: 368.25
  Hydrophobic surface: 523.973  Hydrophilic surface: 100.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.