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NCID-ZINC04916962

 MMsINC code: MMs02415972
Type: Neutral
Formula: C21H32O
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(C=C(CC1)C)=CC3)C)C
InChI:   InChI=1/C21H32O/c1-14-7-10-19(2)15(13-14)5-6-16-17(19)8-11-20(3)18(16)9-12-21(20,4)22/h5,13,16-18,22H,6-12H2,1-4H3/t16-,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)=118.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -5.40783  SlogP: 5.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125682  Sterimol/B1: 3.19428  Sterimol/B2: 3.92622  Sterimol/B3: 4.19239
  Sterimol/B4: 4.36195  Sterimol/L: 15.1636 
 
 Surface and Volume Properties
  Accessible surface: 519.422  Positive charged surface: 379.46  Negative charged surface: 139.963  Volume: 325.5
  Hydrophobic surface: 427.168  Hydrophilic surface: 92.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.