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NCID-ZINC01562014

 MMsINC code: MMs02224083
Type: Neutral
Formula: C9H19NO
SMILES:   OCCN1CCCCCCC1
InChI:   InChI=1/C9H19NO/c11-9-8-10-6-4-2-1-3-5-7-10/h11H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.75703  SlogP: 1.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217566  Sterimol/B1: 2.88376  Sterimol/B2: 2.9978  Sterimol/B3: 3.37941
  Sterimol/B4: 4.90727  Sterimol/L: 10.3577 
 
 Surface and Volume Properties
  Accessible surface: 354.562  Positive charged surface: 299.993  Negative charged surface: 54.5696  Volume: 177
  Hydrophobic surface: 308.99  Hydrophilic surface: 45.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02224084
NCID-ZINC01562014