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CHEMDIV-ZINC00072646

 MMsINC code: MMs00830721
Type: Neutral
Formula: C12H11NO3
SMILES:   O(C)c1cc2c(nc(cc2C(O)=O)C)cc1
InChI:   InChI=1/C12H11NO3/c1-7-5-10(12(14)15)9-6-8(16-2)3-4-11(9)13-7/h3-6H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.30659  SlogP: 2.25002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133638  Sterimol/B1: 2.36218  Sterimol/B2: 2.51298  Sterimol/B3: 2.57601
  Sterimol/B4: 7.30031  Sterimol/L: 13.0588 
 
 Surface and Volume Properties
  Accessible surface: 413.249  Positive charged surface: 269.162  Negative charged surface: 139.044  Volume: 202.625
  Hydrophobic surface: 298.228  Hydrophilic surface: 115.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00830722
CHEMDIV-ZINC00072646