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PUBCHEM-ZINC02166947

 MMsINC code: MMs02879132
Type: Neutral
Formula: C9H21NO2
SMILES:   OC(CN(CCC)CCC)CO
InChI:   InChI=1/C9H21NO2/c1-3-5-10(6-4-2)7-9(12)8-11/h9,11-12H,3-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.272 g/mol  logS: -0.14131  SlogP: 0.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11515  Sterimol/B1: 2.47919  Sterimol/B2: 2.48533  Sterimol/B3: 3.37611
  Sterimol/B4: 6.88661  Sterimol/L: 12.9531 
 
 Surface and Volume Properties
  Accessible surface: 420.009  Positive charged surface: 325.478  Negative charged surface: 94.5301  Volume: 194.875
  Hydrophobic surface: 276.703  Hydrophilic surface: 143.306
 
 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


MMs02879133
PUBCHEM-ZINC02166947