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NCID-ZINC01671857

 MMsINC code: MMs02307955
Type: Neutral
Formula: C7H17NO
SMILES:   OCCN(CCCC)C
InChI:   InChI=1/C7H17NO/c1-3-4-5-8(2)6-7-9/h9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.33009  SlogP: 0.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112096  Sterimol/B1: 2.92261  Sterimol/B2: 3.36584  Sterimol/B3: 3.38443
  Sterimol/B4: 3.54869  Sterimol/L: 12.1204 
 
 Surface and Volume Properties
  Accessible surface: 362.446  Positive charged surface: 311.097  Negative charged surface: 51.3484  Volume: 156.875
  Hydrophobic surface: 287.538  Hydrophilic surface: 74.908
 
 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


MMs02307956
NCID-ZINC01671857