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PUBCHEM-ZINC03874961

 MMsINC code: MMs03082692
Type: Neutral
Formula: C23H32O3
SMILES:   O1c2c(C3OCCC45C(CCC1(C34)C)C(CCC5)(C)C)c(O)cc(c2)C
InChI:   InChI=1/C23H32O3/c1-14-12-15(24)18-16(13-14)26-22(4)9-6-17-21(2,3)7-5-8-23(17)10-11-25-19(18)20(22)23/h12-13,17,19-20,24H,5-11H2,1-4H3/t17-,19+,20+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -6.69963  SlogP: 5.63132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420546  Sterimol/B1: 2.60221  Sterimol/B2: 3.97713  Sterimol/B3: 5.85527
  Sterimol/B4: 7.54508  Sterimol/L: 12.8169 
 
 Surface and Volume Properties
  Accessible surface: 542.468  Positive charged surface: 389.578  Negative charged surface: 152.89  Volume: 357.375
  Hydrophobic surface: 450.223  Hydrophilic surface: 92.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.