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CHEMDIV-ZINC00260708

 MMsINC code: MMs00847363
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CCCC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C12H15NO3/c1-9-5-7-10(8-6-9)13-11(14)3-2-4-12(15)16/h5-8H,2-4H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.02234  SlogP: 2.18842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205801  Sterimol/B1: 2.49839  Sterimol/B2: 2.80842  Sterimol/B3: 2.96746
  Sterimol/B4: 4.89508  Sterimol/L: 16.386 
 
 Surface and Volume Properties
  Accessible surface: 469.945  Positive charged surface: 299.892  Negative charged surface: 170.053  Volume: 218.125
  Hydrophobic surface: 326.905  Hydrophilic surface: 143.04
 
 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


MMs00847364
CHEMDIV-ZINC00260708