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CHEMBLOCK-ZINC04342615

 MMsINC code: MMs00547518
Type: Neutral
Formula: C11H10N2O3
SMILES:   O(C)c1ccccc1-c1n[nH]cc1C(O)=O
InChI:   InChI=1/C11H10N2O3/c1-16-9-5-3-2-4-7(9)10-8(11(14)15)6-12-13-10/h2-6H,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=53.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -2.23588  SlogP: 1.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103381  Sterimol/B1: 2.37729  Sterimol/B2: 2.54947  Sterimol/B3: 3.74087
  Sterimol/B4: 7.06242  Sterimol/L: 10.7301 
 
 Surface and Volume Properties
  Accessible surface: 417.497  Positive charged surface: 270.393  Negative charged surface: 147.104  Volume: 196
  Hydrophobic surface: 243.121  Hydrophilic surface: 174.376
 
 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


MMs00547519
CHEMBLOCK-ZINC04342615