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ASINEX-ZINC04992685

 MMsINC code: MMs00424841
Type: Neutral
Formula: C12H11NO3
SMILES:   o1nc(-c2ccc(cc2)C)c(C(O)=O)c1C
InChI:   InChI=1/C12H11NO3/c1-7-3-5-9(6-4-7)11-10(12(14)15)8(2)16-13-11/h3-6H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=47.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -3.18312  SlogP: 2.65664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476134  Sterimol/B1: 2.73907  Sterimol/B2: 3.27034  Sterimol/B3: 3.90384
  Sterimol/B4: 4.30427  Sterimol/L: 13.3544 
 
 Surface and Volume Properties
  Accessible surface: 429.948  Positive charged surface: 215.036  Negative charged surface: 214.912  Volume: 204.625
  Hydrophobic surface: 320.774  Hydrophilic surface: 109.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00424842
ASINEX-ZINC04992685