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ASINEX-ZINC03882537

 MMsINC code: MMs00291705
Type: Neutral
Formula: C11H10N2O3
SMILES:   O(C)c1cc(ccc1)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C11H10N2O3/c1-16-8-4-2-3-7(5-8)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=33.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -2.3888  SlogP: 1.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00498763  Sterimol/B1: 2.36214  Sterimol/B2: 2.38743  Sterimol/B3: 2.65637
  Sterimol/B4: 5.32687  Sterimol/L: 15.0699 
 
 Surface and Volume Properties
  Accessible surface: 422.022  Positive charged surface: 258.434  Negative charged surface: 163.588  Volume: 199.5
  Hydrophobic surface: 245.702  Hydrophilic surface: 176.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00291706
ASINEX-ZINC03882537