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PUBCHEM-ZINC02037519

 MMsINC code: MMs02862016
Type: Neutral
Formula: C15H21NO2
SMILES:   O1C(OCC1C1NCCCC1)(C)c1ccccc1
InChI:   InChI=1/C15H21NO2/c1-15(12-7-3-2-4-8-12)17-11-14(18-15)13-9-5-6-10-16-13/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.69682  SlogP: 2.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162985  Sterimol/B1: 2.30933  Sterimol/B2: 2.47741  Sterimol/B3: 4.80632
  Sterimol/B4: 6.6506  Sterimol/L: 12.961 
 
 Surface and Volume Properties
  Accessible surface: 488.61  Positive charged surface: 354.843  Negative charged surface: 133.767  Volume: 255.5
  Hydrophobic surface: 451.422  Hydrophilic surface: 37.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02862017
PUBCHEM-ZINC02037519