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PUBCHEM-ZINC05828773

 MMsINC code: MMs03404190
Type: Neutral
Formula: C10H24N2O4
SMILES:   OCC(NCCNC(CCO)CO)CCO
InChI:   InChI=1/C10H24N2O4/c13-5-1-9(7-15)11-3-4-12-10(8-16)2-6-14/h9-16H,1-8H2/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.312 g/mol  logS: 1.2822  SlogP: -2.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761061  Sterimol/B1: 3.0863  Sterimol/B2: 3.31859  Sterimol/B3: 4.33276
  Sterimol/B4: 5.01846  Sterimol/L: 13.6481 
 
 Surface and Volume Properties
  Accessible surface: 511.591  Positive charged surface: 432.992  Negative charged surface: 78.5986  Volume: 243.375
  Hydrophobic surface: 294.019  Hydrophilic surface: 217.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03404191
PUBCHEM-ZINC05828773