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ENAMINE-ZINC00144515

 MMsINC code: MMs01225489
Type: Neutral
Formula: C12H10ClN2O3-
SMILES:   Clc1ccc(cc1)-c1nc(on1)CCCC(=O)[O-]
InChI:   InChI=1/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=26.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.676 g/mol  logS: -4.29303  SlogP: 1.46257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434091  Sterimol/B1: 2.88717  Sterimol/B2: 3.00189  Sterimol/B3: 4.30138
  Sterimol/B4: 5.04337  Sterimol/L: 17.1907 
 
 Surface and Volume Properties
  Accessible surface: 481.902  Positive charged surface: 219.677  Negative charged surface: 262.225  Volume: 229.375
  Hydrophobic surface: 333.936  Hydrophilic surface: 147.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01225490
ENAMINE-ZINC00144515