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NCID-ZINC01604869

 MMsINC code: MMs02257229
Type: Neutral
Formula: C15H19NO2
SMILES:   O(C(C)C)C(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H19NO2/c1-11(2)18-15(17)9-5-6-12-10-16-14-8-4-3-7-13(12)14/h3-4,7-8,10-11,16H,5-6,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.85609  SlogP: 3.44217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0487171  Sterimol/B1: 2.79808  Sterimol/B2: 3.67198  Sterimol/B3: 4.14621
  Sterimol/B4: 5.20013  Sterimol/L: 16.0614 
 
 Surface and Volume Properties
  Accessible surface: 518.933  Positive charged surface: 337.773  Negative charged surface: 177.001  Volume: 256
  Hydrophobic surface: 397.511  Hydrophilic surface: 121.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.