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PUBCHEM-ZINC03752769

 MMsINC code: MMs03070435
Type: Ionized
Formula: C23H26NO5-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.463 g/mol  logS: -5.88383  SlogP: 3.71347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248783  Sterimol/B1: 3.42904  Sterimol/B2: 3.44017  Sterimol/B3: 5.1575
  Sterimol/B4: 5.93605  Sterimol/L: 23.0973 
 
 Surface and Volume Properties
  Accessible surface: 727.466  Positive charged surface: 499.349  Negative charged surface: 223.544  Volume: 391.375
  Hydrophobic surface: 570.845  Hydrophilic surface: 156.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03070434
PUBCHEM-ZINC03752769