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ASINEX-ZINC03416035

 MMsINC code: MMs00288727
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)NC1(C)C1CC1
InChI:   InChI=1/C9H12N2O4/c1-9(5-2-3-5)7(14)11(4-6(12)13)8(15)10-9/h5H,2-4H2,1H3,(H,10,15)(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=15.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.98625  SlogP: -0.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14464  Sterimol/B1: 2.02006  Sterimol/B2: 3.47722  Sterimol/B3: 3.93517
  Sterimol/B4: 5.60263  Sterimol/L: 12.5662 
 
 Surface and Volume Properties
  Accessible surface: 392.163  Positive charged surface: 233.727  Negative charged surface: 158.436  Volume: 187
  Hydrophobic surface: 154.517  Hydrophilic surface: 237.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00288728
ASINEX-ZINC03416035