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NCID-ZINC01870228

 MMsINC code: MMs02376028
Type: Neutral
Formula: C15H23NO2
SMILES:   O(C(=O)C(CNCCCC)c1ccccc1)CC
InChI:   InChI=1/C15H23NO2/c1-3-5-11-16-12-14(15(17)18-4-2)13-9-7-6-8-10-13/h6-10,14,16H,3-5,11-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.84099  SlogP: 2.723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755338  Sterimol/B1: 3.39783  Sterimol/B2: 4.12561  Sterimol/B3: 4.20823
  Sterimol/B4: 6.3045  Sterimol/L: 16.956 
 
 Surface and Volume Properties
  Accessible surface: 555.885  Positive charged surface: 404.052  Negative charged surface: 151.833  Volume: 273.25
  Hydrophobic surface: 469.14  Hydrophilic surface: 86.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02376029
NCID-ZINC01870228