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PUBCHEM-ZINC04789378

 MMsINC code: MMs03171592
Type: Neutral
Formula: C23H36O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,14,17-21,24H,6-13H2,1-4H3/t14-,17-,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)=148.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -5.89214  SlogP: 4.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1023  Sterimol/B1: 3.21999  Sterimol/B2: 3.46761  Sterimol/B3: 5.21044
  Sterimol/B4: 5.70809  Sterimol/L: 17.368 
 
 Surface and Volume Properties
  Accessible surface: 589.807  Positive charged surface: 426.723  Negative charged surface: 163.084  Volume: 373.25
  Hydrophobic surface: 459.107  Hydrophilic surface: 130.7
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.