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MAYBRIDGE-ZINC04551172

 MMsINC code: MMs02175035
Type: Neutral
Formula: C11H11NO3
SMILES:   OC(=O)\C=C/C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.56255  SlogP: 1.57432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684646  Sterimol/B1: 3.00955  Sterimol/B2: 3.15275  Sterimol/B3: 3.21424
  Sterimol/B4: 4.48858  Sterimol/L: 13.4765 
 
 Surface and Volume Properties
  Accessible surface: 423.215  Positive charged surface: 240.345  Negative charged surface: 182.87  Volume: 194
  Hydrophobic surface: 294.762  Hydrophilic surface: 128.453
 
 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


MMs02175036
MAYBRIDGE-ZINC04551172