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PUBCHEM-ZINC05113219

 MMsINC code: MMs03201574
Type: Neutral
Formula: C12H26N2O7
SMILES:   OC(C(O)C(O)CO)C(O)CNCCCCC(N)C(O)=O
InChI:   InChI=1/C12H26N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7-11,14-19H,1-6,13H2,(H,20,21)/t7-,8-,9+,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=89.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.347 g/mol  logS: 1.36271  SlogP: -3.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323305  Sterimol/B1: 2.95062  Sterimol/B2: 3.43808  Sterimol/B3: 3.49489
  Sterimol/B4: 3.76196  Sterimol/L: 20.6304 
 
 Surface and Volume Properties
  Accessible surface: 581.946  Positive charged surface: 436.326  Negative charged surface: 145.62  Volume: 287.375
  Hydrophobic surface: 250.001  Hydrophilic surface: 331.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03201575
PUBCHEM-ZINC05113219