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NCID-ZINC02022032

 MMsINC code: MMs02377523
Type: Neutral
Formula: C7H10O
SMILES:   O=C1CCCC12CC2
InChI:   InChI=1/C7H10O/c8-6-2-1-3-7(6)4-5-7/h1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -0.53961  SlogP: 1.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250966  Sterimol/B1: 2.63832  Sterimol/B2: 2.83431  Sterimol/B3: 3.0827
  Sterimol/B4: 4.83078  Sterimol/L: 7.96827 
 
 Surface and Volume Properties
  Accessible surface: 290.098  Positive charged surface: 190.329  Negative charged surface: 99.7693  Volume: 121.125
  Hydrophobic surface: 209.831  Hydrophilic surface: 80.267
 
 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.