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ASINEX-ZINC00506450

 MMsINC code: MMs00137559
Type: Neutral
Formula: C13H13NO3
SMILES:   O(CC(O)=O)c1cc(nc2c1cc(cc2)C)C
InChI:   InChI=1/C13H13NO3/c1-8-3-4-11-10(5-8)12(6-9(2)14-11)17-7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -2.80695  SlogP: 2.31504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199222  Sterimol/B1: 2.37553  Sterimol/B2: 2.51203  Sterimol/B3: 3.07499
  Sterimol/B4: 8.13599  Sterimol/L: 12.5276 
 
 Surface and Volume Properties
  Accessible surface: 460.15  Positive charged surface: 279.806  Negative charged surface: 175.033  Volume: 221.875
  Hydrophobic surface: 335.83  Hydrophilic surface: 124.32
 
 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


MMs00137560
ASINEX-ZINC00506450