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NCID-ZINC01735251

 MMsINC code: MMs02357346
Type: Ionized
Formula: C14H12ClN2O2-
SMILES:   Clc1ccc(-n2ncc3CC(CCc23)C(=O)[O-])cc1
InChI:   InChI=1/C14H13ClN2O2/c15-11-2-4-12(5-3-11)17-13-6-1-9(14(18)19)7-10(13)8-16-17/h2-5,8-9H,1,6-7H2,(H,18,19)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.715 g/mol  logS: -2.85944  SlogP: 1.38044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299755  Sterimol/B1: 2.84019  Sterimol/B2: 3.07546  Sterimol/B3: 3.76141
  Sterimol/B4: 5.24296  Sterimol/L: 15.6972 
 
 Surface and Volume Properties
  Accessible surface: 470.521  Positive charged surface: 240.194  Negative charged surface: 230.327  Volume: 245.25
  Hydrophobic surface: 368.828  Hydrophilic surface: 101.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02357345
NCID-ZINC01735251