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PUBCHEM-ZINC04674020

 MMsINC code: MMs03152049
Type: Neutral
Formula: C20H16N2O4
SMILES:   Oc1c2c(C(=O)C3C(C(=N)CCC3=O)C2=O)c(Nc2ccccc2)cc1
InChI:   InChI=1/C20H16N2O4/c21-11-6-8-13(23)17-15(11)19(25)18-14(24)9-7-12(16(18)20(17)26)22-10-4-2-1-3-5-10/h1-5,7,9,15,17,21-22,24H,6,8H2/b21-11+/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=102.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -3.69101  SlogP: 3.12987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190795  Sterimol/B1: 3.06983  Sterimol/B2: 4.04107  Sterimol/B3: 4.71431
  Sterimol/B4: 7.37365  Sterimol/L: 12.9437 
 
 Surface and Volume Properties
  Accessible surface: 543.174  Positive charged surface: 318.964  Negative charged surface: 224.211  Volume: 314.5
  Hydrophobic surface: 360.967  Hydrophilic surface: 182.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03152050
PUBCHEM-ZINC04674020