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ENAMINE-ZINC05044417

 MMsINC code: MMs01578480
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4707 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: 0.0350776  Sterimol/B1: 2.6848  Sterimol/B2: 3.77952  Sterimol/B3: 4.25451
  Sterimol/B4: 5.76149  Sterimol/L: 22.4164 
 
 Surface and Volume Properties
  Accessible surface: 728.89  Positive charged surface: 518.422  Negative charged surface: 210.468  Volume: 417.375
  Hydrophobic surface: 566.14  Hydrophilic surface: 162.75
 
 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.