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IBS-ZINC02432539

 MMsINC code: MMs01862366
Type: Neutral
Formula: C25H31NO5
SMILES:   O\1c2c(ccc(O)c2CN(CCOC)CCOC)C(=O)/C/1=C/c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H31NO5/c1-17(2)19-7-5-18(6-8-19)15-23-24(28)20-9-10-22(27)21(25(20)31-23)16-26(11-13-29-3)12-14-30-4/h5-10,15,17,27H,11-14,16H2,1-4H3/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.525 g/mol  logS: -5.84763  SlogP: 4.493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133205  Sterimol/B1: 3.85445  Sterimol/B2: 4.60951  Sterimol/B3: 4.6486
  Sterimol/B4: 9.15963  Sterimol/L: 16.7027 
 
 Surface and Volume Properties
  Accessible surface: 721.573  Positive charged surface: 532.572  Negative charged surface: 189.001  Volume: 426
  Hydrophobic surface: 599.762  Hydrophilic surface: 121.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01862367
IBS-ZINC02432539