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ASINEX-ZINC04140548

 MMsINC code: MMs00310165
Type: Neutral
Formula: C21H19NO3
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(cc(cc2)C(=O)C)C2C1CC=C2
InChI:   InChI=1/C21H19NO3/c1-12(23)15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)13-5-7-14(8-6-13)21(24)25/h2-3,5-11,16-17,20,22H,4H2,1H3,(H,24,25)/t16-,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -3.90225  SlogP: 4.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132637  Sterimol/B1: 2.8827  Sterimol/B2: 4.00527  Sterimol/B3: 4.32801
  Sterimol/B4: 8.19562  Sterimol/L: 16.1422 
 
 Surface and Volume Properties
  Accessible surface: 565.795  Positive charged surface: 336.91  Negative charged surface: 228.885  Volume: 321.75
  Hydrophobic surface: 380.493  Hydrophilic surface: 185.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00310166
ASINEX-ZINC04140548