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NCID-ZINC01591482

 MMsINC code: MMs02246175
Type: Neutral
Formula: C7H8O3
SMILES:   O(C(=O)C)C1CC(=O)C=C1
InChI:   InChI=1/C7H8O3/c1-5(8)10-7-3-2-6(9)4-7/h2-3,7H,4H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.79003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.138 g/mol  logS: -0.874  SlogP: 0.4471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104402  Sterimol/B1: 2.42955  Sterimol/B2: 3.23321  Sterimol/B3: 3.58448
  Sterimol/B4: 3.76759  Sterimol/L: 10.9847 
 
 Surface and Volume Properties
  Accessible surface: 324.191  Positive charged surface: 181.594  Negative charged surface: 142.597  Volume: 132.5
  Hydrophobic surface: 214.238  Hydrophilic surface: 109.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.