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PUBCHEM-ZINC05374837

 MMsINC code: MMs03250272
Type: Neutral
Formula: C8H12O
SMILES:   O=CC=1CCCCCC=1
InChI:   InChI=1/C8H12O/c9-7-8-5-3-1-2-4-6-8/h5,7H,1-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.91029  SlogP: 2.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218823  Sterimol/B1: 2.81884  Sterimol/B2: 3.25873  Sterimol/B3: 3.26311
  Sterimol/B4: 4.768  Sterimol/L: 9.24364 
 
 Surface and Volume Properties
  Accessible surface: 306.774  Positive charged surface: 217.346  Negative charged surface: 89.4281  Volume: 137.125
  Hydrophobic surface: 235.005  Hydrophilic surface: 71.769
 
 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.