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IFLAB-ZINC04192474

 MMsINC code: MMs02027418
Type: Neutral
Formula: C12H13NO3
SMILES:   OC(=O)\C=C(\C(=O)Nc1ccc(cc1)C)/C
InChI:   InChI=1/C12H13NO3/c1-8-3-5-10(6-4-8)13-12(16)9(2)7-11(14)15/h3-7H,1-2H3,(H,13,16)(H,14,15)/b9-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.5795  SlogP: 1.96442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678091  Sterimol/B1: 2.79315  Sterimol/B2: 3.42627  Sterimol/B3: 4.21975
  Sterimol/B4: 5.01094  Sterimol/L: 13.1405 
 
 Surface and Volume Properties
  Accessible surface: 445.903  Positive charged surface: 261.223  Negative charged surface: 184.68  Volume: 212.625
  Hydrophobic surface: 327.579  Hydrophilic surface: 118.324
 
 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


MMs02027419
IFLAB-ZINC04192474