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ASINEX-ZINC00281479

 MMsINC code: MMs00107373
Type: Neutral
Formula: C10H10N2O4
SMILES:   OC(C(O)C(O)=O)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H10N2O4/c13-7(8(14)10(15)16)9-11-5-3-1-2-4-6(5)12-9/h1-4,7-8,13-14H,(H,11,12)(H,15,16)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -1.20072  SlogP: 0.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278648  Sterimol/B1: 2.74397  Sterimol/B2: 3.27195  Sterimol/B3: 3.37362
  Sterimol/B4: 4.51477  Sterimol/L: 13.5142 
 
 Surface and Volume Properties
  Accessible surface: 413.319  Positive charged surface: 242.341  Negative charged surface: 170.978  Volume: 192
  Hydrophobic surface: 214.506  Hydrophilic surface: 198.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00107374
ASINEX-ZINC00281479