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NCID-ZINC01701701

 MMsINC code: MMs02331194
Type: Ionized
Formula: C9H8NO4-
SMILES:   O(NC(=O)c1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C9H9NO4/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=57.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.166 g/mol  logS: -2.04186  SlogP: -0.9021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259368  Sterimol/B1: 2.74967  Sterimol/B2: 2.92084  Sterimol/B3: 3.44349
  Sterimol/B4: 4.39377  Sterimol/L: 13.5621 
 
 Surface and Volume Properties
  Accessible surface: 392.246  Positive charged surface: 186.86  Negative charged surface: 205.386  Volume: 173.25
  Hydrophobic surface: 224.489  Hydrophilic surface: 167.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02331193
NCID-ZINC01701701