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NCID-ZINC04995712

 MMsINC code: MMs02426218
Type: Neutral
Formula: C12H20N2O4
SMILES:   O(\C=C(/C(=O)NC(=O)NC1CC(CC1)CO)\C)C
InChI:   InChI=1/C12H20N2O4/c1-8(7-18-2)11(16)14-12(17)13-10-4-3-9(5-10)6-15/h7,9-10,15H,3-6H2,1-2H3,(H2,13,14,16,17)/b8-7+/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=26.6187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.302 g/mol  logS: -0.92996  SlogP: 0.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332592  Sterimol/B1: 2.07517  Sterimol/B2: 2.86635  Sterimol/B3: 3.92503
  Sterimol/B4: 5.61195  Sterimol/L: 18.4913 
 
 Surface and Volume Properties
  Accessible surface: 522.455  Positive charged surface: 401.075  Negative charged surface: 121.38  Volume: 248.125
  Hydrophobic surface: 381.812  Hydrophilic surface: 140.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.