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PUBCHEM-ZINC05828676

 MMsINC code: MMs03404101
Type: Neutral
Formula: C7H18N2O3
SMILES:   OCC(NCCCN)(CO)CO
InChI:   InChI=1/C7H18N2O3/c8-2-1-3-9-7(4-10,5-11)6-12/h9-12H,1-6,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.232 g/mol  logS: 1.35701  SlogP: -2.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13439  Sterimol/B1: 2.59482  Sterimol/B2: 3.7817  Sterimol/B3: 4.49902
  Sterimol/B4: 4.57918  Sterimol/L: 12.7481 
 
 Surface and Volume Properties
  Accessible surface: 399.844  Positive charged surface: 345.015  Negative charged surface: 54.8287  Volume: 178.75
  Hydrophobic surface: 188.415  Hydrophilic surface: 211.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03404102
PUBCHEM-ZINC05828676