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CHEMDIV-ZINC02760152

 MMsINC code: MMs00887646
Type: Ionized
Formula: C19H17ClN3O4-
SMILES:   Clc1c(n(nc1C)Cc1oc(cc1)C(=O)Nc1cc(ccc1C)C(=O)[O-])C
InChI:   InChI=1/C19H18ClN3O4/c1-10-4-5-13(19(25)26)8-15(10)21-18(24)16-7-6-14(27-16)9-23-12(3)17(20)11(2)22-23/h4-8H,9H2,1-3H3,(H,21,24)(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=50.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.815 g/mol  logS: -5.1087  SlogP: 2.98526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510749  Sterimol/B1: 2.49272  Sterimol/B2: 3.04307  Sterimol/B3: 5.32955
  Sterimol/B4: 7.67781  Sterimol/L: 18.938 
 
 Surface and Volume Properties
  Accessible surface: 631.273  Positive charged surface: 311.163  Negative charged surface: 320.111  Volume: 346.75
  Hydrophobic surface: 475.525  Hydrophilic surface: 155.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00887645
CHEMDIV-ZINC02760152