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PUBCHEM-ZINC06411921

 MMsINC code: MMs03715100
Type: Neutral
Formula: C6H15NO
SMILES:   OCC(NCC)CC
InChI:   InChI=1/C6H15NO/c1-3-6(5-8)7-4-2/h6-8H,3-5H2,1-2H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.30121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.01113  SlogP: 0.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180298  Sterimol/B1: 1.969  Sterimol/B2: 2.68275  Sterimol/B3: 3.0051
  Sterimol/B4: 6.38037  Sterimol/L: 9.6145 
 
 Surface and Volume Properties
  Accessible surface: 330.02  Positive charged surface: 266.786  Negative charged surface: 63.2342  Volume: 137.375
  Hydrophobic surface: 229.044  Hydrophilic surface: 100.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03715101
PUBCHEM-ZINC06411921