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NCID-ZINC01604105

 MMsINC code: MMs02256617
Type: Neutral
Formula: C9H21NO2
SMILES:   OCCN(CCCCC)CCO
InChI:   InChI=1/C9H21NO2/c1-2-3-4-5-10(6-8-11)7-9-12/h11-12H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.272 g/mol  logS: -0.64277  SlogP: 0.4632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11565  Sterimol/B1: 3.33946  Sterimol/B2: 3.36717  Sterimol/B3: 4.17488
  Sterimol/B4: 4.61082  Sterimol/L: 12.2173 
 
 Surface and Volume Properties
  Accessible surface: 426.472  Positive charged surface: 364.067  Negative charged surface: 62.4048  Volume: 197.875
  Hydrophobic surface: 309.903  Hydrophilic surface: 116.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02256618
NCID-ZINC01604105