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PUBCHEM-ZINC00261118

 MMsINC code: MMs02647364
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C13H17NO3/c1-9-6-7-11(10(2)8-9)14-12(15)4-3-5-13(16)17/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.18281  SlogP: 2.49684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250941  Sterimol/B1: 2.52573  Sterimol/B2: 2.7902  Sterimol/B3: 3.14271
  Sterimol/B4: 5.94782  Sterimol/L: 16.6039 
 
 Surface and Volume Properties
  Accessible surface: 495.064  Positive charged surface: 317.403  Negative charged surface: 177.66  Volume: 236.5
  Hydrophobic surface: 360.636  Hydrophilic surface: 134.428
 
 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


MMs02647365
PUBCHEM-ZINC00261118