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ASINEX-ZINC00470256

 MMsINC code: MMs00136401
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)CCc1n(CC=C)c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H19NO2/c1-3-12-18-15(9-11-17(19)20)8-10-16(18)14-6-4-13(2)5-7-14/h3-8,10H,1,9,11-12H2,2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.15315  SlogP: 3.93309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650543  Sterimol/B1: 2.98509  Sterimol/B2: 3.88289  Sterimol/B3: 4.79794
  Sterimol/B4: 5.03776  Sterimol/L: 16.2798 
 
 Surface and Volume Properties
  Accessible surface: 527.529  Positive charged surface: 308.446  Negative charged surface: 219.083  Volume: 280.875
  Hydrophobic surface: 374.186  Hydrophilic surface: 153.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00136402
ASINEX-ZINC00470256