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CHEMDIV-ZINC00214489

 MMsINC code: MMs00841402
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CCC(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C12H15NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-5H,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)=9.87462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.76461  SlogP: 1.74242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618676  Sterimol/B1: 2.80491  Sterimol/B2: 3.6151  Sterimol/B3: 3.62524
  Sterimol/B4: 4.55556  Sterimol/L: 16.5512 
 
 Surface and Volume Properties
  Accessible surface: 472.991  Positive charged surface: 296.48  Negative charged surface: 176.512  Volume: 218.625
  Hydrophobic surface: 321.716  Hydrophilic surface: 151.275
 
 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


MMs00841403
CHEMDIV-ZINC00214489