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IFLAB-ZINC05043651

 MMsINC code: MMs02069896
Type: Neutral
Formula: C20H20N2O4
SMILES:   Oc1ccccc1C1N(N=C(C1)c1ccccc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C20H20N2O4/c23-18-10-5-4-9-15(18)17-13-16(14-7-2-1-3-8-14)21-22(17)19(24)11-6-12-20(25)26/h1-5,7-10,17,23H,6,11-13H2,(H,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.36122  SlogP: 3.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877014  Sterimol/B1: 2.80748  Sterimol/B2: 3.72822  Sterimol/B3: 4.18521
  Sterimol/B4: 10.8528  Sterimol/L: 16.9918 
 
 Surface and Volume Properties
  Accessible surface: 627.979  Positive charged surface: 378.915  Negative charged surface: 249.064  Volume: 337
  Hydrophobic surface: 456.59  Hydrophilic surface: 171.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02069897
IFLAB-ZINC05043651