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NCID-ZINC04777775

 MMsINC code: MMs02404999
Type: Neutral
Formula: C6H8O3
SMILES:   O1C(=O)C(=CC1C)CO
InChI:   InChI=1/C6H8O3/c1-4-2-5(3-7)6(8)9-4/h2,4,7H,3H2,1H3/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=0.17054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.78763  SlogP: -0.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1032  Sterimol/B1: 2.4919  Sterimol/B2: 2.70447  Sterimol/B3: 3.51709
  Sterimol/B4: 4.87358  Sterimol/L: 9.63687 
 
 Surface and Volume Properties
  Accessible surface: 302.783  Positive charged surface: 199.82  Negative charged surface: 102.963  Volume: 121.625
  Hydrophobic surface: 138.071  Hydrophilic surface: 164.712
 
 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.