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ENAMINE-ZINC03324493

 MMsINC code: MMs01372223
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)Cc1c(c2c(nc1C)cccc2)C
InChI:   InChI=1/C13H13NO2/c1-8-10-5-3-4-6-12(10)14-9(2)11(8)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)=60.5103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.7916  SlogP: 2.47871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754513  Sterimol/B1: 1.98648  Sterimol/B2: 2.39638  Sterimol/B3: 3.94355
  Sterimol/B4: 7.11087  Sterimol/L: 12.5205 
 
 Surface and Volume Properties
  Accessible surface: 414.851  Positive charged surface: 240.682  Negative charged surface: 168.859  Volume: 210.875
  Hydrophobic surface: 312.013  Hydrophilic surface: 102.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01372224
ENAMINE-ZINC03324493