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PUBCHEM-ZINC00577778

 MMsINC code: MMs02708839
Type: Neutral
Formula: C14H13ClN2O4
SMILES:   Clc1cc(OC(C(=O)NNC(=O)c2occc2)C)ccc1
InChI:   InChI=1/C14H13ClN2O4/c1-9(21-11-5-2-4-10(15)8-11)13(18)16-17-14(19)12-6-3-7-20-12/h2-9H,1H3,(H,16,18)(H,17,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=79.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.721 g/mol  logS: -4.47329  SlogP: 2.1615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312103  Sterimol/B1: 2.40435  Sterimol/B2: 3.40561  Sterimol/B3: 4.99946
  Sterimol/B4: 5.22942  Sterimol/L: 18.1599 
 
 Surface and Volume Properties
  Accessible surface: 547.638  Positive charged surface: 254.481  Negative charged surface: 293.157  Volume: 270.5
  Hydrophobic surface: 407.511  Hydrophilic surface: 140.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.