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NCID-ZINC01723441

MMsINC code: MMs02347712

Type: Ionized
Formula: C11H10NO3-
SMILES:   O=C([O-])c1ccc(N(CC=C)C=O)cc1
InChI:   InChI=1/C11H11NO3/c1-2-7-12(8-13)10-5-3-9(4-6-10)11(14)15/h2-6,8H,1,7H2,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.10334  SlogP: 0.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595831  Sterimol/B1: 2.12937  Sterimol/B2: 2.39713  Sterimol/B3: 3.57508
  Sterimol/B4: 7.0729  Sterimol/L: 11.9619 
 
 Surface and Volume Properties
  Accessible surface: 405.677  Positive charged surface: 205.523  Negative charged surface: 200.154  Volume: 197.25
  Hydrophobic surface: 211.308  Hydrophilic surface: 194.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02347711
NCID-ZINC01723441