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IBS-ZINC04103510

 MMsINC code: MMs01880976
Type: Neutral
Formula: C20H25NO4
SMILES:   O=C1C(C(OC)=O)C(CC(=O)C1/C(=N/Cc1ccccc1)/CC)(C)C
InChI:   InChI=1/C20H25NO4/c1-5-14(21-12-13-9-7-6-8-10-13)16-15(22)11-20(2,3)17(18(16)23)19(24)25-4/h6-10,16-17H,5,11-12H2,1-4H3/b21-14+/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.84049  SlogP: 3.2775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246381  Sterimol/B1: 2.29196  Sterimol/B2: 2.97015  Sterimol/B3: 6.20033
  Sterimol/B4: 8.87617  Sterimol/L: 13.0689 
 
 Surface and Volume Properties
  Accessible surface: 597.085  Positive charged surface: 401.591  Negative charged surface: 195.494  Volume: 340.125
  Hydrophobic surface: 477.184  Hydrophilic surface: 119.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01880977
IBS-ZINC04103510