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ASINEX-ZINC00280872

 MMsINC code: MMs00107159
Type: Neutral
Formula: C8H9NO4
SMILES:   o1cccc1C(=O)N(CC(O)=O)C
InChI:   InChI=1/C8H9NO4/c1-9(5-7(10)11)8(12)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=34.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.163 g/mol  logS: -1.17243  SlogP: 0.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698735  Sterimol/B1: 2.02297  Sterimol/B2: 2.96872  Sterimol/B3: 3.29083
  Sterimol/B4: 5.51668  Sterimol/L: 12.2315 
 
 Surface and Volume Properties
  Accessible surface: 364.116  Positive charged surface: 223.356  Negative charged surface: 140.76  Volume: 161.625
  Hydrophobic surface: 232.391  Hydrophilic surface: 131.725
 
 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


MMs00107160
ASINEX-ZINC00280872