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ENAMINE-ZINC07157502

 MMsINC code: MMs01723436
Type: Neutral
Formula: C12H25NO2
SMILES:   OC(CN(C(C)C)C1CCCCC1)CO
InChI:   InChI=1/C12H25NO2/c1-10(2)13(8-12(15)9-14)11-6-4-3-5-7-11/h10-12,14-15H,3-9H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -1.20891  SlogP: 1.3827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148898  Sterimol/B1: 2.54241  Sterimol/B2: 2.55225  Sterimol/B3: 4.67555
  Sterimol/B4: 6.4747  Sterimol/L: 13.0989 
 
 Surface and Volume Properties
  Accessible surface: 441.418  Positive charged surface: 343.226  Negative charged surface: 98.1923  Volume: 235.25
  Hydrophobic surface: 321.75  Hydrophilic surface: 119.668
 
 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


MMs01723437
ENAMINE-ZINC07157502