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PUBCHEM-ZINC02140467

 MMsINC code: MMs02875911
Type: Neutral
Formula: C17H11ClN2O4
SMILES:   Clc1ccc(N2C(=O)/C(/NC2=O)=C/c2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C17H11ClN2O4/c18-12-5-7-13(8-6-12)20-15(21)14(19-17(20)24)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,19,24)(H,22,23)/b14-9-

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Potential Energy
Epot(MMFF94)=85.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.738 g/mol  logS: -4.90131  SlogP: 3.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00712386  Sterimol/B1: 2.10231  Sterimol/B2: 2.51421  Sterimol/B3: 2.87095
  Sterimol/B4: 5.67887  Sterimol/L: 19.0884 
 
 Surface and Volume Properties
  Accessible surface: 548.959  Positive charged surface: 245.732  Negative charged surface: 303.227  Volume: 288.5
  Hydrophobic surface: 363.869  Hydrophilic surface: 185.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02875912
PUBCHEM-ZINC02140467