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KEYORGANICS-ZINC04092670

 MMsINC code: MMs02122617
Type: Neutral
Formula: C10H7ClN2O3
SMILES:   Clc1ccc(cc1)-c1nc(on1)CC(O)=O
InChI:   InChI=1/C10H7ClN2O3/c11-7-3-1-6(2-4-7)10-12-8(16-13-10)5-9(14)15/h1-4H,5H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=40.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.63 g/mol  logS: -3.94889  SlogP: 2.01707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408279  Sterimol/B1: 2.53902  Sterimol/B2: 3.05426  Sterimol/B3: 3.16449
  Sterimol/B4: 5.169  Sterimol/L: 15.0273 
 
 Surface and Volume Properties
  Accessible surface: 423.415  Positive charged surface: 194.762  Negative charged surface: 228.653  Volume: 195.125
  Hydrophobic surface: 279.584  Hydrophilic surface: 143.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02122618
KEYORGANICS-ZINC04092670