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PUBCHEM-ZINC07009259

 MMsINC code: MMs03909635
Type: Neutral
Formula: C14H17NO3
SMILES:   OC(=O)/C(/NC(=O)C)=C/c1ccc(cc1)C(C)C
InChI:   InChI=1/C14H17NO3/c1-9(2)12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-9H,1-3H3,(H,15,16)(H,17,18)/b13-8-

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Potential Energy
Epot(MMFF94)=94.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -3.60994  SlogP: 2.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637859  Sterimol/B1: 2.30543  Sterimol/B2: 4.72235  Sterimol/B3: 4.74657
  Sterimol/B4: 4.90288  Sterimol/L: 13.7086 
 
 Surface and Volume Properties
  Accessible surface: 479.881  Positive charged surface: 288.485  Negative charged surface: 191.395  Volume: 243.875
  Hydrophobic surface: 309.418  Hydrophilic surface: 170.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03909636
PUBCHEM-ZINC07009259