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IBS-ZINC06759704

 MMsINC code: MMs01970024
Type: Neutral
Formula: C24H27NO4
SMILES:   O1C=C(C(=O)c2c1cc(OCCN1CCC(CC1)C)cc2)c1ccc(OC)cc1
InChI:   InChI=1/C24H27NO4/c1-17-9-11-25(12-10-17)13-14-28-20-7-8-21-23(15-20)29-16-22(24(21)26)18-3-5-19(27-2)6-4-18/h3-8,15-17H,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.5273  SlogP: 4.4221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287759  Sterimol/B1: 2.05997  Sterimol/B2: 2.88747  Sterimol/B3: 4.26335
  Sterimol/B4: 7.28358  Sterimol/L: 22.6024 
 
 Surface and Volume Properties
  Accessible surface: 703.827  Positive charged surface: 497.398  Negative charged surface: 206.429  Volume: 389.375
  Hydrophobic surface: 635.866  Hydrophilic surface: 67.961
 
 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


MMs01970025
IBS-ZINC06759704