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NCID-ZINC01709043

 MMsINC code: MMs02336718
Type: Neutral
Formula: C7H8O2
SMILES:   O=C1C2CC(=O)C(C1)C2
InChI:   InChI=1/C7H8O2/c8-6-2-4-1-5(6)3-7(4)9/h4-5H,1-3H2/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -0.02949  SlogP: 0.5545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.698101  Sterimol/B1: 2.09951  Sterimol/B2: 3.80618  Sterimol/B3: 3.81287
  Sterimol/B4: 4.43138  Sterimol/L: 7.74627 
 
 Surface and Volume Properties
  Accessible surface: 283.766  Positive charged surface: 166.278  Negative charged surface: 117.488  Volume: 117.5
  Hydrophobic surface: 191.011  Hydrophilic surface: 92.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.