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ASINEX-ZINC04498606

 MMsINC code: MMs00343602
Type: Neutral
Formula: C10H5Cl2NO3
SMILES:   Clc1cc(ccc1Cl)-c1onc(c1)C(O)=O
InChI:   InChI=1/C10H5Cl2NO3/c11-6-2-1-5(3-7(6)12)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)

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Potential Energy
Epot(MMFF94)=51.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.06 g/mol  logS: -4.01731  SlogP: 3.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.7095e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0998  Sterimol/B3: 2.48766
  Sterimol/B4: 6.22743  Sterimol/L: 14.7696 
 
 Surface and Volume Properties
  Accessible surface: 416.01  Positive charged surface: 141.989  Negative charged surface: 274.02  Volume: 198.75
  Hydrophobic surface: 280.333  Hydrophilic surface: 135.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00343603
ASINEX-ZINC04498606