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MAYBRIDGE-ZINC04200683

 MMsINC code: MMs02162533
Type: Ionized
Formula: C10H6NO3-
SMILES:   o1cncc1-c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C10H7NO3/c12-10(13)8-3-1-2-7(4-8)9-5-11-6-14-9/h1-6H,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.162 g/mol  logS: -2.82444  SlogP: 0.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.06186e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09787  Sterimol/B3: 2.5064
  Sterimol/B4: 6.52656  Sterimol/L: 11.8528 
 
 Surface and Volume Properties
  Accessible surface: 366.628  Positive charged surface: 199.143  Negative charged surface: 167.485  Volume: 169.25
  Hydrophobic surface: 210.682  Hydrophilic surface: 155.946
 
 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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Parent related molecule:


MMs02162532
MAYBRIDGE-ZINC04200683