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NCID-ZINC01701701

 MMsINC code: MMs02331193
Type: Neutral
Formula: C9H9NO4
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)

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Potential Energy
Epot(MMFF94)=53.8141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.78141  SlogP: 0.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0057797  Sterimol/B1: 2.37337  Sterimol/B2: 2.37674  Sterimol/B3: 3.42771
  Sterimol/B4: 4.45448  Sterimol/L: 14.4649 
 
 Surface and Volume Properties
  Accessible surface: 400.53  Positive charged surface: 215.507  Negative charged surface: 185.023  Volume: 173.875
  Hydrophobic surface: 237.244  Hydrophilic surface: 163.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02331194
NCID-ZINC01701701