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OAKWOOD-ZINC04242188

 MMsINC code: MMs02548469
Type: Ionized
Formula: C13H15ClNO4-
SMILES:   Clc1cc(C(=O)[O-])c(cc1)CNC(OC(C)(C)C)=O
InChI:   InChI=1/C13H16ClNO4/c1-13(2,3)19-12(18)15-7-8-4-5-9(14)6-10(8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=5.24514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.719 g/mol  logS: -3.5536  SlogP: 1.9946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111018  Sterimol/B1: 2.9456  Sterimol/B2: 3.5863  Sterimol/B3: 4.93318
  Sterimol/B4: 5.41645  Sterimol/L: 14.9478 
 
 Surface and Volume Properties
  Accessible surface: 515.838  Positive charged surface: 266.24  Negative charged surface: 249.598  Volume: 254.875
  Hydrophobic surface: 354.605  Hydrophilic surface: 161.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02548468
OAKWOOD-ZINC04242188