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NCID-ZINC01687121

 MMsINC code: MMs02319832
Type: Neutral
Formula: C11H25NO2
SMILES:   OC(CN(CCCC)CCCC)CO
InChI:   InChI=1/C11H25NO2/c1-3-5-7-12(8-6-4-2)9-11(14)10-13/h11,13-14H,3-10H2,1-2H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.326 g/mol  logS: -1.17175  SlogP: 1.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105811  Sterimol/B1: 2.79052  Sterimol/B2: 3.04846  Sterimol/B3: 3.24178
  Sterimol/B4: 7.80617  Sterimol/L: 14.2802 
 
 Surface and Volume Properties
  Accessible surface: 479.563  Positive charged surface: 377.809  Negative charged surface: 101.753  Volume: 229.375
  Hydrophobic surface: 338.543  Hydrophilic surface: 141.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02319833
NCID-ZINC01687121