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ASINEX-ZINC01762800

 MMsINC code: MMs00256491
Type: Neutral
Formula: C8H10O2
SMILES:   o1c(ccc1C)CCC=O
InChI:   InChI=1/C8H10O2/c1-7-4-5-8(10-7)3-2-6-9/h4-6H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.39934  SlogP: 1.71949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06981  Sterimol/B1: 2.49694  Sterimol/B2: 2.57863  Sterimol/B3: 3.00594
  Sterimol/B4: 4.74772  Sterimol/L: 11.8182 
 
 Surface and Volume Properties
  Accessible surface: 348.823  Positive charged surface: 216.445  Negative charged surface: 132.378  Volume: 143.875
  Hydrophobic surface: 274.785  Hydrophilic surface: 74.038
 
 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.