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PUBCHEM-ZINC02172825

 MMsINC code: MMs02880832
Type: Ionized
Formula: C23H26O6-2
SMILES:   Oc1c(cc(cc1C(=O)[O-])C(CC)C)Cc1cc(cc(C(=O)[O-])c1O)C(CC)C
InChI:   InChI=1/C23H28O6/c1-5-12(3)14-7-16(20(24)18(10-14)22(26)27)9-17-8-15(13(4)6-2)11-19(21(17)25)23(28)29/h7-8,10-13,24-25H,5-6,9H2,1-4H3,(H,26,27)(H,28,29)/p-2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.455 g/mol  logS: -6.96277  SlogP: 2.44257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903149  Sterimol/B1: 3.87799  Sterimol/B2: 4.36895  Sterimol/B3: 5.54407
  Sterimol/B4: 6.86505  Sterimol/L: 18.5818 
 
 Surface and Volume Properties
  Accessible surface: 669.522  Positive charged surface: 403.308  Negative charged surface: 266.214  Volume: 387.5
  Hydrophobic surface: 396.893  Hydrophilic surface: 272.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02880831
PUBCHEM-ZINC02172825