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ASINEX-ZINC00524933

 MMsINC code: MMs00138006
Type: Neutral
Formula: C11H11NO3
SMILES:   Oc1cc2c(n(C)c(C)c2C(O)=O)cc1
InChI:   InChI=1/C11H11NO3/c1-6-10(11(14)15)8-5-7(13)3-4-9(8)12(6)2/h3-5,13H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.48963  SlogP: 2.24972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478297  Sterimol/B1: 2.85781  Sterimol/B2: 2.88065  Sterimol/B3: 4.6205
  Sterimol/B4: 5.42635  Sterimol/L: 11.0338 
 
 Surface and Volume Properties
  Accessible surface: 405.939  Positive charged surface: 237.515  Negative charged surface: 162.888  Volume: 192.5
  Hydrophobic surface: 259.488  Hydrophilic surface: 146.451
 
 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


MMs00138007
ASINEX-ZINC00524933