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PUBCHEM-ZINC05863011

 MMsINC code: MMs03422677
Type: Neutral
Formula: C10H14O
SMILES:   O(CC)c1c(cccc1C)C
InChI:   InChI=1/C10H14O/c1-4-11-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.08341  SlogP: 2.70214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771022  Sterimol/B1: 2.60107  Sterimol/B2: 2.86844  Sterimol/B3: 4.74693
  Sterimol/B4: 4.75402  Sterimol/L: 11.088 
 
 Surface and Volume Properties
  Accessible surface: 364.637  Positive charged surface: 235.591  Negative charged surface: 129.046  Volume: 171.75
  Hydrophobic surface: 336.084  Hydrophilic surface: 28.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.