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ASINEX-ZINC00034354

 MMsINC code: MMs00060893
Type: Neutral
Formula: C11H9NO4
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(O)=O
InChI:   InChI=1/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -1.82797  SlogP: 1.49317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704113  Sterimol/B1: 2.67387  Sterimol/B2: 3.36657  Sterimol/B3: 3.51775
  Sterimol/B4: 6.12876  Sterimol/L: 11.0079 
 
 Surface and Volume Properties
  Accessible surface: 399.512  Positive charged surface: 222.864  Negative charged surface: 173.317  Volume: 191.75
  Hydrophobic surface: 198.807  Hydrophilic surface: 200.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00060894
ASINEX-ZINC00034354