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ENAMINE-ZINC02630582

 MMsINC code: MMs01261914
Type: Neutral
Formula: C15H14N2O4
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC#N)=O)c1C
InChI:   InChI=1/C15H14N2O4/c1-10-14(11(2)21-17-10)9-20-13-5-3-12(4-6-13)15(18)19-8-7-16/h3-6H,8-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=69.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.287 g/mol  logS: -3.23539  SlogP: 2.81722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089417  Sterimol/B1: 2.06852  Sterimol/B2: 4.51965  Sterimol/B3: 4.61156
  Sterimol/B4: 7.16331  Sterimol/L: 16.7965 
 
 Surface and Volume Properties
  Accessible surface: 542.099  Positive charged surface: 300.824  Negative charged surface: 241.275  Volume: 268.5
  Hydrophobic surface: 373.072  Hydrophilic surface: 169.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.