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AURORAFEINCHEMIE-ZINC05164796

 MMsINC code: MMs00472623
Type: Neutral
Formula: C12H22N2O4
SMILES:   O1CCCC1CNC(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C12H22N2O4/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-18-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=16.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.85461  SlogP: 0.9639  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665543  Sterimol/B1: 2.48268  Sterimol/B2: 2.55789  Sterimol/B3: 4.14185
  Sterimol/B4: 7.52145  Sterimol/L: 15.0455 
 
 Surface and Volume Properties
  Accessible surface: 523.493  Positive charged surface: 382.885  Negative charged surface: 140.607  Volume: 253.125
  Hydrophobic surface: 332.076  Hydrophilic surface: 191.417
 
 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


MMs00472624
AURORAFEINCHEMIE-ZINC05164796