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PUBCHEM-ZINC05858487

 MMsINC code: MMs03421114
Type: Neutral
Formula: C6H15NO3
SMILES:   OCC(NCC)(CO)CO
InChI:   InChI=1/C6H15NO3/c1-2-7-6(3-8,4-9)5-10/h7-10H,2-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.19 g/mol  logS: 0.92293  SlogP: -1.6884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26397  Sterimol/B1: 2.70631  Sterimol/B2: 3.64104  Sterimol/B3: 4.50315
  Sterimol/B4: 4.59456  Sterimol/L: 10.5032 
 
 Surface and Volume Properties
  Accessible surface: 345.574  Positive charged surface: 285.03  Negative charged surface: 60.5442  Volume: 150.75
  Hydrophobic surface: 176.086  Hydrophilic surface: 169.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03421115
PUBCHEM-ZINC05858487