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PUBCHEM-ZINC02388866

 MMsINC code: MMs02886865
Type: Neutral
Formula: C14H21NO2
SMILES:   O(C(=O)CCNC(Cc1ccccc1)C)CC
InChI:   InChI=1/C14H21NO2/c1-3-17-14(16)9-10-15-12(2)11-13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.13136  SlogP: 2.16037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0769936  Sterimol/B1: 3.35651  Sterimol/B2: 3.75942  Sterimol/B3: 4.5668
  Sterimol/B4: 6.14153  Sterimol/L: 14.8132 
 
 Surface and Volume Properties
  Accessible surface: 513.875  Positive charged surface: 350.893  Negative charged surface: 162.982  Volume: 254.625
  Hydrophobic surface: 426.037  Hydrophilic surface: 87.838
 
 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


MMs02886866
PUBCHEM-ZINC02388866