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PUBCHEM-ZINC04582742

 MMsINC code: MMs03137519
Type: Neutral
Formula: C21H32O2
SMILES:   OC1C23C(C2)CCC3(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16+,17-,18+,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -5.47501  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209885  Sterimol/B1: 2.95071  Sterimol/B2: 3.29326  Sterimol/B3: 5.26218
  Sterimol/B4: 5.99105  Sterimol/L: 13.683 
 
 Surface and Volume Properties
  Accessible surface: 519.986  Positive charged surface: 373.491  Negative charged surface: 146.495  Volume: 333
  Hydrophobic surface: 411.253  Hydrophilic surface: 108.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.