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NCID-ZINC01720589

 MMsINC code: MMs02345577
Type: Neutral
Formula: C7H8O2
SMILES:   OC1=C2CC(CC2)C1=O
InChI:   InChI=1/C7H8O2/c8-6-4-1-2-5(3-4)7(6)9/h4,9H,1-3H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -0.13115  SlogP: 1.1813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.477708  Sterimol/B1: 2.40293  Sterimol/B2: 3.14497  Sterimol/B3: 3.83126
  Sterimol/B4: 4.14594  Sterimol/L: 7.83123 
 
 Surface and Volume Properties
  Accessible surface: 280.491  Positive charged surface: 172.603  Negative charged surface: 107.888  Volume: 118
  Hydrophobic surface: 182.683  Hydrophilic surface: 97.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.