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ASINEX-ZINC04085998

MMsINC code: MMs00302328

Type: Ionized
Formula: C11H8NO4-
SMILES:   O(C)c1c2NC=C(C(=O)[O-])C(=O)c2ccc1
InChI:   InChI=1/C11H9NO4/c1-16-8-4-2-3-6-9(8)12-5-7(10(6)13)11(14)15/h2-5H,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)=52.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.188 g/mol  logS: -2.22392  SlogP: -0.0628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198264  Sterimol/B1: 2.53709  Sterimol/B2: 2.73164  Sterimol/B3: 2.82488
  Sterimol/B4: 6.10978  Sterimol/L: 12.1345 
 
 Surface and Volume Properties
  Accessible surface: 388.407  Positive charged surface: 220.214  Negative charged surface: 168.194  Volume: 188.625
  Hydrophobic surface: 238.831  Hydrophilic surface: 149.576
 
 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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MMs00302327
ASINEX-ZINC04085998