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IBS-ZINC02351198

 MMsINC code: MMs01840424
Type: Neutral
Formula: C24H29NO6
SMILES:   O\1c2c(ccc(O)c2CN(CCOC)CCOC)C(=O)/C/1=C\c1ccccc1OCC
InChI:   InChI=1/C24H29NO6/c1-4-30-21-8-6-5-7-17(21)15-22-23(27)18-9-10-20(26)19(24(18)31-22)16-25(11-13-28-2)12-14-29-3/h5-10,15,26H,4,11-14,16H2,1-3H3/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.497 g/mol  logS: -4.72086  SlogP: 3.7683  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133468  Sterimol/B1: 1.969  Sterimol/B2: 5.03963  Sterimol/B3: 5.52333
  Sterimol/B4: 8.70992  Sterimol/L: 18.381 
 
 Surface and Volume Properties
  Accessible surface: 735.859  Positive charged surface: 566.761  Negative charged surface: 169.098  Volume: 417.75
  Hydrophobic surface: 650.431  Hydrophilic surface: 85.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01840425
IBS-ZINC02351198