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ACROSORGANICS-ZINC02043652

 MMsINC code: MMs00012786
Type: Neutral
Formula: C6H15NO
SMILES:   OCC(N)CCCC
InChI:   InChI=1/C6H15NO/c1-2-3-4-6(7)5-8/h6,8H,2-5,7H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.63878  SlogP: 0.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895865  Sterimol/B1: 2.73541  Sterimol/B2: 3.05066  Sterimol/B3: 3.20019
  Sterimol/B4: 3.49371  Sterimol/L: 11.896 
 
 Surface and Volume Properties
  Accessible surface: 332.323  Positive charged surface: 265.866  Negative charged surface: 66.457  Volume: 136.875
  Hydrophobic surface: 206.807  Hydrophilic surface: 125.516
 
 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


MMs00012787
ACROSORGANICS-ZINC02043652