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NCID-ZINC01602016

 MMsINC code: MMs02254898
Type: Neutral
Formula: C6H8O3
SMILES:   O1C2C=CC1C(O)C2O
InChI:   InChI=1/C6H8O3/c7-5-3-1-2-4(9-3)6(5)8/h1-8H/t3-,4+,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.1316  SlogP: -0.9546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339982  Sterimol/B1: 2.9023  Sterimol/B2: 3.00168  Sterimol/B3: 3.40045
  Sterimol/B4: 4.50015  Sterimol/L: 8.29979 
 
 Surface and Volume Properties
  Accessible surface: 282.788  Positive charged surface: 195.494  Negative charged surface: 87.294  Volume: 115.75
  Hydrophobic surface: 119.112  Hydrophilic surface: 163.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.