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NCID-ZINC01713397

MMsINC code: MMs02339896

Type: Neutral
Formula: C9H14N2O4
SMILES:   OC(=O)\C=C\C(=O)NC(C(C)C)C(=O)N
InChI:   InChI=1/C9H14N2O4/c1-5(2)8(9(10)15)11-6(12)3-4-7(13)14/h3-5,8H,1-2H3,(H2,10,15)(H,11,12)(H,13,14)/b4-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -1.27408  SlogP: -0.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123522  Sterimol/B1: 1.969  Sterimol/B2: 3.53461  Sterimol/B3: 4.7694
  Sterimol/B4: 4.87631  Sterimol/L: 13.4989 
 
 Surface and Volume Properties
  Accessible surface: 421.73  Positive charged surface: 255.685  Negative charged surface: 166.045  Volume: 196.5
  Hydrophobic surface: 158.149  Hydrophilic surface: 263.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02339898
NCID-ZINC01713397


MMs02339897
NCID-ZINC01713397