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NCID-ZINC01700500

 MMsINC code: MMs02330246
Type: Neutral
Formula: C9H19NO
SMILES:   OCCCCN1CCCCC1
InChI:   InChI=1/C9H19NO/c11-9-5-4-8-10-6-2-1-3-7-10/h11H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.37892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.44358  SlogP: 1.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676372  Sterimol/B1: 2.92272  Sterimol/B2: 3.20094  Sterimol/B3: 3.4147
  Sterimol/B4: 4.29648  Sterimol/L: 13.3377 
 
 Surface and Volume Properties
  Accessible surface: 394.766  Positive charged surface: 338.474  Negative charged surface: 56.2916  Volume: 178.875
  Hydrophobic surface: 338.652  Hydrophilic surface: 56.114
 
 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


MMs02330247
NCID-ZINC01700500