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PUBCHEM-ZINC06383151

 MMsINC code: MMs03698618
Type: Neutral
Formula: C12H13NO3
SMILES:   OC(=O)C(NC(=O)\C=C/c1ccccc1)C
InChI:   InChI=1/C12H13NO3/c1-9(12(15)16)13-11(14)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7-/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.35988  SlogP: 1.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114017  Sterimol/B1: 2.04876  Sterimol/B2: 3.73276  Sterimol/B3: 4.79908
  Sterimol/B4: 4.86764  Sterimol/L: 13.2861 
 
 Surface and Volume Properties
  Accessible surface: 442.837  Positive charged surface: 261.471  Negative charged surface: 181.367  Volume: 211.5
  Hydrophobic surface: 306.926  Hydrophilic surface: 135.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03698619
PUBCHEM-ZINC06383151