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PUBCHEM-ZINC05907347

 MMsINC code: MMs03439205
Type: Neutral
Formula: C13H24N2O4
SMILES:   O1C(CN(CC1C)C(=O)NC(C(CC)C)C(O)=O)C
InChI:   InChI=1/C13H24N2O4/c1-5-8(2)11(12(16)17)14-13(18)15-6-9(3)19-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t8-,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=38.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.345 g/mol  logS: -1.68605  SlogP: 1.3045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143263  Sterimol/B1: 2.42657  Sterimol/B2: 3.50399  Sterimol/B3: 5.33207
  Sterimol/B4: 6.1297  Sterimol/L: 14.3234 
 
 Surface and Volume Properties
  Accessible surface: 522.393  Positive charged surface: 366.38  Negative charged surface: 156.012  Volume: 268.75
  Hydrophobic surface: 322.839  Hydrophilic surface: 199.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03439206
PUBCHEM-ZINC05907347