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NCID-ZINC01686532

 MMsINC code: MMs02319435
Type: Neutral
Formula: C9H14N2O4
SMILES:   O=C1N(C(C(O)=O)(C)C)C(=O)NC1(C)C
InChI:   InChI=1/C9H14N2O4/c1-8(2)5(12)11(7(15)10-8)9(3,4)6(13)14/h1-4H3,(H,10,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=35.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -1.33917  SlogP: 0.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257158  Sterimol/B1: 2.39994  Sterimol/B2: 3.31562  Sterimol/B3: 4.40368
  Sterimol/B4: 5.03173  Sterimol/L: 10.2994 
 
 Surface and Volume Properties
  Accessible surface: 387.587  Positive charged surface: 248.242  Negative charged surface: 139.345  Volume: 191.75
  Hydrophobic surface: 173.075  Hydrophilic surface: 214.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02319436
NCID-ZINC01686532