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PUBCHEM-ZINC06363633

 MMsINC code: MMs03687819
Type: Neutral
Formula: C21H32O
SMILES:   O=C(C)C1CCC2C3C(CCC12C)C1(C2(C(C2)CC1)CC3)C
InChI:   InChI=1/C21H32O/c1-13(22)16-4-5-17-15-7-11-21-12-14(21)6-10-20(21,3)18(15)8-9-19(16,17)2/h14-18H,4-12H2,1-3H3/t14-,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)=158.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -8.07347  SlogP: 5.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168525  Sterimol/B1: 3.48669  Sterimol/B2: 3.83392  Sterimol/B3: 4.40536
  Sterimol/B4: 5.02137  Sterimol/L: 14.347 
 
 Surface and Volume Properties
  Accessible surface: 505.523  Positive charged surface: 365.027  Negative charged surface: 140.496  Volume: 322
  Hydrophobic surface: 437.559  Hydrophilic surface: 67.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.