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PUBCHEM-ZINC05113220

 MMsINC code: MMs03201576
Type: Neutral
Formula: C12H25N3O5
SMILES:   OC(CCC(N)C(O)=O)CNCCCCC(N)C(O)=O
InChI:   InChI=1/C12H25N3O5/c13-9(11(17)18)3-1-2-6-15-7-8(16)4-5-10(14)12(19)20/h8-10,15-16H,1-7,13-14H2,(H,17,18)(H,19,20)/t8-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.348 g/mol  logS: 0.46181  SlogP: -1.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359163  Sterimol/B1: 3.06557  Sterimol/B2: 3.48236  Sterimol/B3: 3.63856
  Sterimol/B4: 3.86719  Sterimol/L: 19.7638 
 
 Surface and Volume Properties
  Accessible surface: 583.667  Positive charged surface: 427.219  Negative charged surface: 156.448  Volume: 279.5
  Hydrophobic surface: 237.183  Hydrophilic surface: 346.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03201577
PUBCHEM-ZINC05113220