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PUBCHEM-ZINC05828758

 MMsINC code: MMs03404180
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0631 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: 0.0556978  Sterimol/B1: 2.87038  Sterimol/B2: 3.07418  Sterimol/B3: 4.71379
  Sterimol/B4: 4.82035  Sterimol/L: 14.3075 
 
 Surface and Volume Properties
  Accessible surface: 512.954  Positive charged surface: 436.165  Negative charged surface: 76.7886  Volume: 242.375
  Hydrophobic surface: 293.922  Hydrophilic surface: 219.032
 
 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


MMs03404181
PUBCHEM-ZINC05828758