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CHEMDIV-ZINC06750361

 MMsINC code: MMs01013149
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CCCc1ccccc1NC(=O)C
InChI:   InChI=1/C12H15NO3/c1-9(14)13-11-7-3-2-5-10(11)6-4-8-12(15)16/h2-3,5,7H,4,6,8H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.70889  SlogP: 2.05227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897604  Sterimol/B1: 2.04022  Sterimol/B2: 3.10543  Sterimol/B3: 3.62565
  Sterimol/B4: 8.98841  Sterimol/L: 12.6011 
 
 Surface and Volume Properties
  Accessible surface: 451.728  Positive charged surface: 276.055  Negative charged surface: 175.673  Volume: 216.75
  Hydrophobic surface: 316.923  Hydrophilic surface: 134.805
 
 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


MMs01013150
CHEMDIV-ZINC06750361