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PUBCHEM-ZINC06707284

 MMsINC code: MMs03844014
Type: Neutral
Formula: C12H22N2O4
SMILES:   O1CCCC1CNC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C12H22N2O4/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=23.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.54116  SlogP: 0.9639  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509055  Sterimol/B1: 2.55604  Sterimol/B2: 2.67969  Sterimol/B3: 4.059
  Sterimol/B4: 5.69315  Sterimol/L: 16.4997 
 
 Surface and Volume Properties
  Accessible surface: 511.916  Positive charged surface: 379.992  Negative charged surface: 131.923  Volume: 252
  Hydrophobic surface: 331.21  Hydrophilic surface: 180.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03844015
PUBCHEM-ZINC06707284