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ASINEX-ZINC00863718

 MMsINC code: MMs00198493
Type: Neutral
Formula: C7H8O4
SMILES:   o1c(ccc1COC)C(O)=O
InChI:   InChI=1/C7H8O4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -1.37497  SlogP: 1.3906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421877  Sterimol/B1: 2.4577  Sterimol/B2: 3.06221  Sterimol/B3: 3.2164
  Sterimol/B4: 4.56361  Sterimol/L: 11.6983 
 
 Surface and Volume Properties
  Accessible surface: 350.532  Positive charged surface: 232.325  Negative charged surface: 118.207  Volume: 140
  Hydrophobic surface: 218.305  Hydrophilic surface: 132.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00198494
ASINEX-ZINC00863718