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PUBCHEM-ZINC06554880

 MMsINC code: MMs03793510
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+/m1/s1

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Potential Energy
Epot(MMFF94)=18.3507 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: 0.0628449  Sterimol/B1: 2.44342  Sterimol/B2: 2.7514  Sterimol/B3: 3.9437
  Sterimol/B4: 7.62355  Sterimol/L: 14.9904 
 
 Surface and Volume Properties
  Accessible surface: 513.126  Positive charged surface: 372.138  Negative charged surface: 140.988  Volume: 253.75
  Hydrophobic surface: 331.905  Hydrophilic surface: 181.221
 
 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


MMs03793511
PUBCHEM-ZINC06554880