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ENAMINE-ZINC06882230

 MMsINC code: MMs01710845
Type: Neutral
Formula: C20H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)\C=C\c1ccc(cc1C)C
InChI:   InChI=1/C20H17NO2/c1-13-7-8-15(14(2)11-13)9-10-16-12-18(20(22)23)17-5-3-4-6-19(17)21-16/h3-12H,1-2H3,(H,22,23)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -5.29086  SlogP: 4.72024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00436653  Sterimol/B1: 2.49936  Sterimol/B2: 2.51285  Sterimol/B3: 5.11277
  Sterimol/B4: 5.8423  Sterimol/L: 16.9557 
 
 Surface and Volume Properties
  Accessible surface: 562.163  Positive charged surface: 309.938  Negative charged surface: 247.183  Volume: 305.75
  Hydrophobic surface: 455.367  Hydrophilic surface: 106.796
 
 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


MMs01710846
ENAMINE-ZINC06882230