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NCID-ZINC01587838

 MMsINC code: MMs02243533
Type: Neutral
Formula: C6H15NO
SMILES:   OCCNCCCC
InChI:   InChI=1/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.18176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.19914  SlogP: 0.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627009  Sterimol/B1: 2.5099  Sterimol/B2: 2.63196  Sterimol/B3: 2.65891
  Sterimol/B4: 3.46418  Sterimol/L: 12.1432 
 
 Surface and Volume Properties
  Accessible surface: 349.014  Positive charged surface: 292.97  Negative charged surface: 56.044  Volume: 139.875
  Hydrophobic surface: 255.432  Hydrophilic surface: 93.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02243534
NCID-ZINC01587838