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PUBCHEM-ZINC02057617

MMsINC code: MMs02867232

Type: Ionized
Formula: C11H12NO4-
SMILES:   O(CC(=O)Nc1ccccc1C(=O)[O-])CC
InChI:   InChI=1/C11H13NO4/c1-2-16-7-10(13)12-9-6-4-3-5-8(9)11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -2.28667  SlogP: 0.0251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129049  Sterimol/B1: 2.3692  Sterimol/B2: 2.38954  Sterimol/B3: 3.82202
  Sterimol/B4: 5.5424  Sterimol/L: 15.0138 
 
 Surface and Volume Properties
  Accessible surface: 441.062  Positive charged surface: 256.576  Negative charged surface: 184.485  Volume: 205.125
  Hydrophobic surface: 293.047  Hydrophilic surface: 148.015
 
 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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MMs02867231
PUBCHEM-ZINC02057617