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ENAMINE-ZINC05044414

 MMsINC code: MMs01578479
Type: Neutral
Formula: C25H35NO4
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)NC(C)c1ccc(cc1)CC(C)C)=O
InChI:   InChI=1/C25H35NO4/c1-16(2)8-18-4-6-21(7-5-18)17(3)26-22(27)14-30-23(28)24-10-19-9-20(11-24)13-25(29,12-19)15-24/h4-7,16-17,19-20,29H,8-15H2,1-3H3,(H,26,27)/t17-,19-,20+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.558 g/mol  logS: -5.83772  SlogP: 4.03227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454297  Sterimol/B1: 2.5592  Sterimol/B2: 3.31932  Sterimol/B3: 4.57548
  Sterimol/B4: 7.62875  Sterimol/L: 21.2996 
 
 Surface and Volume Properties
  Accessible surface: 722.304  Positive charged surface: 515.792  Negative charged surface: 206.512  Volume: 418.5
  Hydrophobic surface: 561.657  Hydrophilic surface: 160.647
 
 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.