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PUBCHEM-ZINC03752769

 MMsINC code: MMs03070434
Type: Neutral
Formula: C23H27NO5
SMILES:   O(CC)c1ccc(cc1OC)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(O)=O
InChI:   InChI=1/C23H27NO5/c1-4-6-11-29-16-8-9-19-17(13-16)18(14-22(25)26)23(24-19)15-7-10-20(28-5-2)21(12-15)27-3/h7-10,12-13,24H,4-6,11,14H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.62338  SlogP: 5.04817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199651  Sterimol/B1: 3.10084  Sterimol/B2: 3.274  Sterimol/B3: 5.77939
  Sterimol/B4: 6.38849  Sterimol/L: 22.7909 
 
 Surface and Volume Properties
  Accessible surface: 727.729  Positive charged surface: 509.492  Negative charged surface: 214.689  Volume: 392.25
  Hydrophobic surface: 556.937  Hydrophilic surface: 170.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070435
PUBCHEM-ZINC03752769