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ACROSORGANICS-ZINC00083665

 MMsINC code: MMs00003841
Type: Ionized
Formula: C10H10NO3-
SMILES:   O=C(NCC(=O)[O-])c1cc(ccc1)C
InChI:   InChI=1/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -2.26122  SlogP: -0.52528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237887  Sterimol/B1: 2.55561  Sterimol/B2: 2.72963  Sterimol/B3: 2.82898
  Sterimol/B4: 5.51734  Sterimol/L: 13.878 
 
 Surface and Volume Properties
  Accessible surface: 400.297  Positive charged surface: 213.541  Negative charged surface: 186.756  Volume: 182.125
  Hydrophobic surface: 262.516  Hydrophilic surface: 137.781
 
 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:


MMs00003840
ACROSORGANICS-ZINC00083665