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IBS-ZINC02139664

 MMsINC code: MMs01794596
Type: Neutral
Formula: C22H29NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C#CC(O)(CCC=C(C)C)C)c2OC
InChI:   InChI=1/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.36621  SlogP: 3.54918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810705  Sterimol/B1: 1.969  Sterimol/B2: 4.27341  Sterimol/B3: 5.73623
  Sterimol/B4: 5.86775  Sterimol/L: 18.5092 
 
 Surface and Volume Properties
  Accessible surface: 646.755  Positive charged surface: 489.607  Negative charged surface: 157.148  Volume: 378
  Hydrophobic surface: 520.925  Hydrophilic surface: 125.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01794597
IBS-ZINC02139664