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PUBCHEM-ZINC05316069

 MMsINC code: MMs03238227
Type: Neutral
Formula: C15H17NO3
SMILES:   OC=1CCCC(=O)C=1CCC(=O)c1ccccc1N
InChI:   InChI=1/C15H17NO3/c16-12-5-2-1-4-10(12)15(19)9-8-11-13(17)6-3-7-14(11)18/h1-2,4-5,17H,3,6-9,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -1.8098  SlogP: 2.7968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813858  Sterimol/B1: 2.54586  Sterimol/B2: 3.67287  Sterimol/B3: 4.49933
  Sterimol/B4: 6.03244  Sterimol/L: 15.0503 
 
 Surface and Volume Properties
  Accessible surface: 490.361  Positive charged surface: 317.487  Negative charged surface: 172.874  Volume: 251.125
  Hydrophobic surface: 346.87  Hydrophilic surface: 143.491
 
 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


MMs03238228
PUBCHEM-ZINC05316069