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PUBCHEM-ZINC06497788

 MMsINC code: MMs03768604
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(CCNC(=O)\C(=C\c1ccc(cc1)C(O)=O)\C#N)C
InChI:   InChI=1/C14H14N2O4/c1-20-7-6-16-13(17)12(9-15)8-10-2-4-11(5-3-10)14(18)19/h2-5,8H,6-7H2,1H3,(H,16,17)(H,18,19)/b12-8-

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Potential Energy
Epot(MMFF94)=66.4346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -2.53583  SlogP: 1.05438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436882  Sterimol/B1: 2.46567  Sterimol/B2: 3.64557  Sterimol/B3: 4.06915
  Sterimol/B4: 6.31003  Sterimol/L: 15.7651 
 
 Surface and Volume Properties
  Accessible surface: 526.089  Positive charged surface: 348.945  Negative charged surface: 177.145  Volume: 258.875
  Hydrophobic surface: 327.406  Hydrophilic surface: 198.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03768605
PUBCHEM-ZINC06497788