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ASINEX-ZINC05001293

 MMsINC code: MMs00430432
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc2[nH]c3CCCCc3c2cc1
InChI:   InChI=1/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-7,14H,1-4H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.73299  SlogP: 2.74484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026808  Sterimol/B1: 2.7775  Sterimol/B2: 2.905  Sterimol/B3: 2.98881
  Sterimol/B4: 5.19731  Sterimol/L: 13.9589 
 
 Surface and Volume Properties
  Accessible surface: 417.139  Positive charged surface: 280.601  Negative charged surface: 130.154  Volume: 208.125
  Hydrophobic surface: 293.738  Hydrophilic surface: 123.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00430433
ASINEX-ZINC05001293