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SIAL-ZINC05273554

 MMsINC code: MMs03927034
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1NC(CC1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C8H12N2O4/c1-4(8(13)14)9-7(12)5-2-3-6(11)10-5/h4-5H,2-3H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.49126  SlogP: -1.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120865  Sterimol/B1: 1.99129  Sterimol/B2: 3.09379  Sterimol/B3: 3.72763
  Sterimol/B4: 4.82052  Sterimol/L: 12.7763 
 
 Surface and Volume Properties
  Accessible surface: 389.556  Positive charged surface: 245.783  Negative charged surface: 143.773  Volume: 175.75
  Hydrophobic surface: 162.004  Hydrophilic surface: 227.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03927035
SIAL-ZINC05273554