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NCID-ZINC01759086

 MMsINC code: MMs02366356
Type: Neutral
Formula: C6H15NO
SMILES:   OCC(N(C)C)CC
InChI:   InChI=1/C6H15NO/c1-4-6(5-8)7(2)3/h6,8H,4-5H2,1-3H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.18513  SlogP: 0.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41069  Sterimol/B1: 3.11827  Sterimol/B2: 3.1653  Sterimol/B3: 3.49055
  Sterimol/B4: 4.68025  Sterimol/L: 8.67387 
 
 Surface and Volume Properties
  Accessible surface: 313.655  Positive charged surface: 279.902  Negative charged surface: 33.7522  Volume: 137
  Hydrophobic surface: 253.261  Hydrophilic surface: 60.394
 
 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


MMs02366357
NCID-ZINC01759086