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PUBCHEM-ZINC05751377

 MMsINC code: MMs03370787
Type: Neutral
Formula: C9H19NO
SMILES:   OCC(CN1CCCCC1)C
InChI:   InChI=1/C9H19NO/c1-9(8-11)7-10-5-3-2-4-6-10/h9,11H,2-8H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.44358  SlogP: 1.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156758  Sterimol/B1: 2.01818  Sterimol/B2: 3.39077  Sterimol/B3: 4.23814
  Sterimol/B4: 4.71691  Sterimol/L: 12.1379 
 
 Surface and Volume Properties
  Accessible surface: 376.759  Positive charged surface: 315.451  Negative charged surface: 61.3078  Volume: 178
  Hydrophobic surface: 308.115  Hydrophilic surface: 68.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03370788
PUBCHEM-ZINC05751377