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CHEMBRIDGE-ZINC04183341

 MMsINC code: MMs00765124
Type: Neutral
Formula: C18H13ClN2O4
SMILES:   Clc1ccc(cc1)CN1C(=O)/C(/NC1=O)=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H13ClN2O4/c19-14-7-3-12(4-8-14)10-21-16(22)15(20-18(21)25)9-11-1-5-13(6-2-11)17(23)24/h1-9H,10H2,(H,20,25)(H,23,24)/b15-9-

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Potential Energy
Epot(MMFF94)=52.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.765 g/mol  logS: -4.84535  SlogP: 3.3975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730442  Sterimol/B1: 3.22729  Sterimol/B2: 3.52077  Sterimol/B3: 5.34128
  Sterimol/B4: 5.48965  Sterimol/L: 17.9916 
 
 Surface and Volume Properties
  Accessible surface: 575.9  Positive charged surface: 275.552  Negative charged surface: 300.348  Volume: 308.875
  Hydrophobic surface: 386.894  Hydrophilic surface: 189.006
 
 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


MMs00765125
CHEMBRIDGE-ZINC04183341