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PUBCHEM-ZINC01853514

 MMsINC code: MMs02827091
Type: Neutral
Formula: C25H27NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CC(O)c2c1ccc(O)c2)Cc1ccccc1
InChI:   InChI=1/C25H27NO5/c1-29-22-11-17(12-23(30-2)25(22)31-3)24-19-10-9-18(27)13-20(19)21(28)15-26(24)14-16-7-5-4-6-8-16/h4-13,21,24,27-28H,14-15H2,1-3H3/t21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.50118  SlogP: 4.514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296298  Sterimol/B1: 2.09936  Sterimol/B2: 4.36173  Sterimol/B3: 8.37565
  Sterimol/B4: 8.62413  Sterimol/L: 14.8243 
 
 Surface and Volume Properties
  Accessible surface: 682.479  Positive charged surface: 507.643  Negative charged surface: 174.836  Volume: 409
  Hydrophobic surface: 566.749  Hydrophilic surface: 115.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02827092
PUBCHEM-ZINC01853514