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ASINEX-ZINC00036675

 MMsINC code: MMs00061726
Type: Neutral
Formula: C11H11NO3
SMILES:   O(C)c1cc2c([nH]c(C)c2C(O)=O)cc1
InChI:   InChI=1/C11H11NO3/c1-6-10(11(13)14)8-5-7(15-2)3-4-9(8)12-6/h3-5,12H,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.00795  SlogP: 2.18312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277121  Sterimol/B1: 2.73587  Sterimol/B2: 2.99918  Sterimol/B3: 3.37661
  Sterimol/B4: 5.58683  Sterimol/L: 12.5873 
 
 Surface and Volume Properties
  Accessible surface: 412.124  Positive charged surface: 251.856  Negative charged surface: 154.733  Volume: 191.75
  Hydrophobic surface: 284.193  Hydrophilic surface: 127.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00061727
ASINEX-ZINC00036675