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PUBCHEM-ZINC00397902

 MMsINC code: MMs02674407
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C13H17NO3/c1-2-10-6-8-11(9-7-10)14-12(15)4-3-5-13(16)17/h6-9H,2-5H2,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.53756  SlogP: 2.44237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025261  Sterimol/B1: 2.24157  Sterimol/B2: 3.00119  Sterimol/B3: 3.55141
  Sterimol/B4: 4.74422  Sterimol/L: 17.6398 
 
 Surface and Volume Properties
  Accessible surface: 496.22  Positive charged surface: 327.448  Negative charged surface: 168.771  Volume: 234.75
  Hydrophobic surface: 331.151  Hydrophilic surface: 165.069
 
 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


MMs02674408
PUBCHEM-ZINC00397902