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CHEMBLOCK-ZINC01431438

MMsINC code: MMs00523940

Type: Ionized
Formula: C11H12NO5-
SMILES:   Oc1ccc(cc1CNC(OCC)=O)C(=O)[O-]
InChI:   InChI=1/C11H13NO5/c1-2-17-11(16)12-6-8-5-7(10(14)15)3-4-9(8)13/h3-5,13H,2,6H2,1H3,(H,12,16)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-1.34799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.219 g/mol  logS: -1.80294  SlogP: 0.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530331  Sterimol/B1: 2.4704  Sterimol/B2: 3.95523  Sterimol/B3: 4.261
  Sterimol/B4: 4.46654  Sterimol/L: 15.7817 
 
 Surface and Volume Properties
  Accessible surface: 460.534  Positive charged surface: 255.855  Negative charged surface: 204.679  Volume: 213.875
  Hydrophobic surface: 254.696  Hydrophilic surface: 205.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00523939
CHEMBLOCK-ZINC01431438