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PUBCHEM-ZINC06411894

 MMsINC code: MMs03715076
Type: Neutral
Formula: C10H24N2O2
SMILES:   OC(CC)CNCCNCC(O)CC
InChI:   InChI=1/C10H24N2O2/c1-3-9(13)7-11-5-6-12-8-10(14)4-2/h9-14H,3-8H2,1-2H3/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.314 g/mol  logS: 0.2227  SlogP: -0.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289575  Sterimol/B1: 2.57051  Sterimol/B2: 3.30872  Sterimol/B3: 3.35315
  Sterimol/B4: 3.38323  Sterimol/L: 18.2766 
 
 Surface and Volume Properties
  Accessible surface: 494.052  Positive charged surface: 401.79  Negative charged surface: 92.2618  Volume: 230.5
  Hydrophobic surface: 344.818  Hydrophilic surface: 149.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03715077
PUBCHEM-ZINC06411894