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PUBCHEM-ZINC04102260

 MMsINC code: MMs03091777
Type: Neutral
Formula: C20H32O
SMILES:   OCC1(C2CCC=3C(CC=C(C=3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -5.68412  SlogP: 5.1139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126446  Sterimol/B1: 2.20883  Sterimol/B2: 3.84551  Sterimol/B3: 5.06421
  Sterimol/B4: 5.08365  Sterimol/L: 15.1678 
 
 Surface and Volume Properties
  Accessible surface: 520.842  Positive charged surface: 394.422  Negative charged surface: 126.421  Volume: 319.5
  Hydrophobic surface: 397.937  Hydrophilic surface: 122.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.