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PUBCHEM-ZINC05275766

 MMsINC code: MMs03230041
Type: Neutral
Formula: C19H28O
SMILES:   O=C1C2C(CCC3(C2CCC3)C)C2(C(C1)CC=CC2)C
InChI:   InChI=1/C19H28O/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20/h3-4,13-15,17H,5-12H2,1-2H3/t13-,14+,15-,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.432 g/mol  logS: -5.6673  SlogP: 4.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314169  Sterimol/B1: 3.00769  Sterimol/B2: 3.60821  Sterimol/B3: 5.2908
  Sterimol/B4: 5.78806  Sterimol/L: 11.5232 
 
 Surface and Volume Properties
  Accessible surface: 459.018  Positive charged surface: 335.242  Negative charged surface: 123.776  Volume: 288.75
  Hydrophobic surface: 387.599  Hydrophilic surface: 71.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.