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NCID-ZINC05104057

 MMsINC code: MMs02440395
Type: Neutral
Formula: C29H31NO4
SMILES:   O(C)c1cc(ccc1OC)\C=C(/C(=O)c1ccc(OCCN2CCCC2)cc1)\c1ccccc1
InChI:   InChI=1/C29H31NO4/c1-32-27-15-10-22(21-28(27)33-2)20-26(23-8-4-3-5-9-23)29(31)24-11-13-25(14-12-24)34-19-18-30-16-6-7-17-30/h3-5,8-15,20-21H,6-7,16-19H2,1-2H3/b26-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.57 g/mol  logS: -6.34241  SlogP: 5.6019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0709691  Sterimol/B1: 2.56316  Sterimol/B2: 4.23221  Sterimol/B3: 4.38115
  Sterimol/B4: 13.6433  Sterimol/L: 19.6445 
 
 Surface and Volume Properties
  Accessible surface: 806.077  Positive charged surface: 585.04  Negative charged surface: 221.037  Volume: 463.375
  Hydrophobic surface: 759.03  Hydrophilic surface: 47.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02440396
NCID-ZINC05104057