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FDA-ZINC03831024

 MMsINC code: MMs01726922
Type: Neutral
Formula: C25H35NO5
SMILES:   O(C)c1cc(ccc1OC)C(OCCCCN(C(Cc1ccc(OC)cc1)C)CC)=O
InChI:   InChI=1/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.557 g/mol  logS: -4.70297  SlogP: 4.60247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796248  Sterimol/B1: 2.55291  Sterimol/B2: 4.34941  Sterimol/B3: 7.34843
  Sterimol/B4: 8.57479  Sterimol/L: 20.8236 
 
 Surface and Volume Properties
  Accessible surface: 781.464  Positive charged surface: 591.497  Negative charged surface: 189.967  Volume: 443.25
  Hydrophobic surface: 675.441  Hydrophilic surface: 106.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01726923
FDA-ZINC03831024