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ASINEX-ZINC00350722

 MMsINC code: MMs00122543
Type: Ionized
Formula: C9H10NO4-
SMILES:   o1c(ccc1C)C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C9H11NO4/c1-6-2-3-7(14-6)9(13)10-5-4-8(11)12/h2-3H,4-5H2,1H3,(H,10,13)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=-2.94035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.182 g/mol  logS: -1.73418  SlogP: -0.54218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200433  Sterimol/B1: 2.03137  Sterimol/B2: 2.38826  Sterimol/B3: 2.39327
  Sterimol/B4: 6.17597  Sterimol/L: 13.1467 
 
 Surface and Volume Properties
  Accessible surface: 412.083  Positive charged surface: 230.779  Negative charged surface: 181.304  Volume: 175.875
  Hydrophobic surface: 260.153  Hydrophilic surface: 151.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00122542
ASINEX-ZINC00350722