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PUBCHEM-ZINC05649138

 MMsINC code: MMs03335297
Type: Neutral
Formula: C23H38O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1C)CC3)C)CCC
InChI:   InChI=1/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3/t15-,16-,18-,19-,20-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.555 g/mol  logS: -6.10603  SlogP: 5.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146308  Sterimol/B1: 2.46771  Sterimol/B2: 2.98027  Sterimol/B3: 5.73302
  Sterimol/B4: 6.1417  Sterimol/L: 16.3345 
 
 Surface and Volume Properties
  Accessible surface: 558.41  Positive charged surface: 397.302  Negative charged surface: 161.108  Volume: 369
  Hydrophobic surface: 424.49  Hydrophilic surface: 133.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.