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NCID-ZINC05541566

 MMsINC code: MMs02472072
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7909 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: 0.335729  Sterimol/B1: 2.33108  Sterimol/B2: 2.55775  Sterimol/B3: 3.74878
  Sterimol/B4: 5.18327  Sterimol/L: 8.31863 
 
 Surface and Volume Properties
  Accessible surface: 283.888  Positive charged surface: 196.024  Negative charged surface: 87.864  Volume: 115.75
  Hydrophobic surface: 119.398  Hydrophilic surface: 164.49
 
 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.