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IBS-ZINC02115173

 MMsINC code: MMs01788546
Type: Ionized
Formula: C24H27O5-
SMILES:   O1c2cc(OCC=3C(CCC(=O)[O-])(C)C(CCC=3C)C(C)=C)ccc2C=CC1=O
InChI:   InChI=1/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h6-8,10,13,19H,1,5,9,11-12,14H2,2-4H3,(H,25,26)/p-1/t19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.475 g/mol  logS: -6.66176  SlogP: 3.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174604  Sterimol/B1: 2.46166  Sterimol/B2: 2.51401  Sterimol/B3: 6.48992
  Sterimol/B4: 9.18293  Sterimol/L: 16.8003 
 
 Surface and Volume Properties
  Accessible surface: 645.619  Positive charged surface: 375.378  Negative charged surface: 270.24  Volume: 395.375
  Hydrophobic surface: 455.58  Hydrophilic surface: 190.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01788545
IBS-ZINC02115173