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NIH-ZINC00467220

 MMsINC code: MMs02521746
Type: Neutral
Formula: C12H12ClNO4
SMILES:   Clc1cc(NC(=O)C2OCCC2)c(cc1)C(O)=O
InChI:   InChI=1/C12H12ClNO4/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=66.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.684 g/mol  logS: -2.98568  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536262  Sterimol/B1: 3.0136  Sterimol/B2: 3.07862  Sterimol/B3: 4.62668
  Sterimol/B4: 6.42119  Sterimol/L: 13.1617 
 
 Surface and Volume Properties
  Accessible surface: 468.685  Positive charged surface: 270.415  Negative charged surface: 198.27  Volume: 231.625
  Hydrophobic surface: 336.744  Hydrophilic surface: 131.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02521747
NIH-ZINC00467220