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NCID-ZINC04895931

 MMsINC code: MMs02413103
Type: Neutral
Formula: C22H34O2
SMILES:   O=C1CC2CCC3C4CC(C)C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h13,15,17-20H,5-12H2,1-4H3/t13-,15-,17-,18+,19+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -6.61336  SlogP: 5.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198428  Sterimol/B1: 2.53941  Sterimol/B2: 2.86108  Sterimol/B3: 5.27202
  Sterimol/B4: 6.7239  Sterimol/L: 14.0729 
 
 Surface and Volume Properties
  Accessible surface: 531.432  Positive charged surface: 359.163  Negative charged surface: 172.269  Volume: 347.5
  Hydrophobic surface: 415.872  Hydrophilic surface: 115.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.