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NCID-ZINC02044283

 MMsINC code: MMs02379495
Type: Neutral
Formula: C6H8O3
SMILES:   O1C(CC)C(O)=CC1=O
InChI:   InChI=1/C6H8O3/c1-2-5-4(7)3-6(8)9-5/h3,5,7H,2H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.59734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.85643  SlogP: 0.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110563  Sterimol/B1: 2.91325  Sterimol/B2: 3.06092  Sterimol/B3: 3.9255
  Sterimol/B4: 4.23407  Sterimol/L: 9.38467 
 
 Surface and Volume Properties
  Accessible surface: 297.239  Positive charged surface: 176.113  Negative charged surface: 121.126  Volume: 119.125
  Hydrophobic surface: 156.914  Hydrophilic surface: 140.325
 
 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.