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PUBCHEM-ZINC02036939

 MMsINC code: MMs02861557
Type: Neutral
Formula: C14H25NO2
SMILES:   O1C(COC12CCC(CC2)C)C1NCCCC1
InChI:   InChI=1/C14H25NO2/c1-11-5-7-14(8-6-11)16-10-13(17-14)12-4-2-3-9-15-12/h11-13,15H,2-10H2,1H3/t11-,12-,13+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.359 g/mol  logS: -2.58807  SlogP: 2.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855695  Sterimol/B1: 3.39934  Sterimol/B2: 3.574  Sterimol/B3: 3.8762
  Sterimol/B4: 3.9096  Sterimol/L: 15.3379 
 
 Surface and Volume Properties
  Accessible surface: 483.466  Positive charged surface: 404.081  Negative charged surface: 79.3853  Volume: 254
  Hydrophobic surface: 440.429  Hydrophilic surface: 43.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02861558
PUBCHEM-ZINC02036939