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NCID-ZINC01568156

 MMsINC code: MMs02229089
Type: Neutral
Formula: C12H13NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)CC=C
InChI:   InChI=1/C12H13NO3/c1-2-6-10(12(15)16)13-11(14)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.21845  SlogP: 1.4457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106458  Sterimol/B1: 2.43701  Sterimol/B2: 2.64247  Sterimol/B3: 4.24174
  Sterimol/B4: 7.04696  Sterimol/L: 13.1432 
 
 Surface and Volume Properties
  Accessible surface: 447.609  Positive charged surface: 238.273  Negative charged surface: 209.335  Volume: 215.25
  Hydrophobic surface: 278.869  Hydrophilic surface: 168.74
 
 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


MMs02229090
NCID-ZINC01568156