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ASINEX-ZINC02522933

 MMsINC code: MMs00274325
Type: Neutral
Formula: C6H15NO
SMILES:   O(CCNCC)CC
InChI:   InChI=1/C6H15NO/c1-3-7-5-6-8-4-2/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.20756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.15454  SlogP: 0.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784182  Sterimol/B1: 2.3984  Sterimol/B2: 2.63422  Sterimol/B3: 3.14223
  Sterimol/B4: 4.83906  Sterimol/L: 11.9802 
 
 Surface and Volume Properties
  Accessible surface: 356.682  Positive charged surface: 301.726  Negative charged surface: 54.9567  Volume: 141.375
  Hydrophobic surface: 288.226  Hydrophilic surface: 68.456
 
 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


MMs00274326
ASINEX-ZINC02522933