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MDPI-ZINC03845818

 MMsINC code: MMs02179171
Type: Ionized
Formula: C22H25O4-
SMILES:   O1C(C)(C)C(CCC1(C(O)(c1ccccc1)c1ccccc1)C)C(=O)[O-]
InChI:   InChI=1/C22H26O4/c1-20(2)18(19(23)24)14-15-21(3,26-20)22(25,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,25H,14-15H2,1-3H3,(H,23,24)/p-1/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.438 g/mol  logS: -4.61322  SlogP: 2.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350474  Sterimol/B1: 2.62274  Sterimol/B2: 4.00224  Sterimol/B3: 4.63751
  Sterimol/B4: 8.76647  Sterimol/L: 13.3886 
 
 Surface and Volume Properties
  Accessible surface: 557.336  Positive charged surface: 334.025  Negative charged surface: 223.311  Volume: 355.875
  Hydrophobic surface: 440.482  Hydrophilic surface: 116.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02179170
MDPI-ZINC03845818