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NCID-ZINC01593269

 MMsINC code: MMs02247603
Type: Neutral
Formula: C9H19NO
SMILES:   OCC(N1CCCCCC1)C
InChI:   InChI=1/C9H19NO/c1-9(8-11)10-6-4-2-3-5-7-10/h9,11H,2-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.56902  SlogP: 1.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221948  Sterimol/B1: 2.33218  Sterimol/B2: 3.22365  Sterimol/B3: 3.37953
  Sterimol/B4: 5.54397  Sterimol/L: 10.0232 
 
 Surface and Volume Properties
  Accessible surface: 360.387  Positive charged surface: 297.539  Negative charged surface: 62.8482  Volume: 175.875
  Hydrophobic surface: 299.493  Hydrophilic surface: 60.894
 
 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


MMs02247604
NCID-ZINC01593269