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ENAMINE-ZINC05043661

 MMsINC code: MMs01578337
Type: Neutral
Formula: C19H18N2O4
SMILES:   Oc1ccccc1C1N(N=C(C1)c1ccccc1)C(=O)CCC(O)=O
InChI:   InChI=1/C19H18N2O4/c22-17-9-5-4-8-14(17)16-12-15(13-6-2-1-3-7-13)20-21(16)18(23)10-11-19(24)25/h1-9,16,22H,10-12H2,(H,24,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=71.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -3.15945  SlogP: 3.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12162  Sterimol/B1: 3.94552  Sterimol/B2: 4.28139  Sterimol/B3: 5.04829
  Sterimol/B4: 8.46979  Sterimol/L: 14.8382 
 
 Surface and Volume Properties
  Accessible surface: 602.421  Positive charged surface: 357.374  Negative charged surface: 245.047  Volume: 317.25
  Hydrophobic surface: 426.045  Hydrophilic surface: 176.376
 
 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


MMs01578338
ENAMINE-ZINC05043661