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CHEMSTAR-ZINC04525246

 MMsINC code: MMs01114933
Type: Neutral
Formula: C14H15NO3
SMILES:   OC(=O)/C(/NC(=O)c1cc(ccc1)C)=C/C=C/C
InChI:   InChI=1/C14H15NO3/c1-3-4-8-12(14(17)18)15-13(16)11-7-5-6-10(2)9-11/h3-9H,1-2H3,(H,15,16)(H,17,18)/b4-3+,12-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -3.71222  SlogP: 2.26942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737637  Sterimol/B1: 1.969  Sterimol/B2: 2.83423  Sterimol/B3: 4.16001
  Sterimol/B4: 8.71514  Sterimol/L: 14.0398 
 
 Surface and Volume Properties
  Accessible surface: 498.621  Positive charged surface: 281.985  Negative charged surface: 216.636  Volume: 244.25
  Hydrophobic surface: 360.284  Hydrophilic surface: 138.337
 
 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


MMs01114934
CHEMSTAR-ZINC04525246