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NCID-ZINC04916956

 MMsINC code: MMs02415970
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)=121.734 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: 0.122204  Sterimol/B1: 3.1115  Sterimol/B2: 4.29585  Sterimol/B3: 4.31581
  Sterimol/B4: 4.50488  Sterimol/L: 14.9798 
 
 Surface and Volume Properties
  Accessible surface: 517.486  Positive charged surface: 375.597  Negative charged surface: 141.89  Volume: 326.25
  Hydrophobic surface: 422.904  Hydrophilic surface: 94.582
 
 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.