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PUBCHEM-ZINC04096293

 MMsINC code: MMs03089832
Type: Neutral
Formula: C21H32O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -6.12141  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129713  Sterimol/B1: 2.34419  Sterimol/B2: 3.45336  Sterimol/B3: 5.12388
  Sterimol/B4: 5.12737  Sterimol/L: 15.394 
 
 Surface and Volume Properties
  Accessible surface: 517.485  Positive charged surface: 365.754  Negative charged surface: 151.731  Volume: 326.75
  Hydrophobic surface: 389.556  Hydrophilic surface: 127.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.