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IBS-ZINC06759050

 MMsINC code: MMs01969163
Type: Neutral
Formula: C25H29NO4
SMILES:   O1C=C(C(=O)c2c1c(C)c(OCCN1CCC(CC1)C)cc2)c1ccc(OC)cc1
InChI:   InChI=1/C25H29NO4/c1-17-10-12-26(13-11-17)14-15-29-23-9-8-21-24(27)22(16-30-25(21)18(23)2)19-4-6-20(28-3)7-5-19/h4-9,16-17H,10-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.68777  SlogP: 4.73052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421117  Sterimol/B1: 2.48714  Sterimol/B2: 3.65156  Sterimol/B3: 5.48495
  Sterimol/B4: 6.32374  Sterimol/L: 22.6988 
 
 Surface and Volume Properties
  Accessible surface: 716.374  Positive charged surface: 516.224  Negative charged surface: 200.15  Volume: 409.625
  Hydrophobic surface: 654.558  Hydrophilic surface: 61.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01969164
IBS-ZINC06759050