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NCID-ZINC01564420

 MMsINC code: MMs02226075
Type: Neutral
Formula: C20H22O5
SMILES:   OC(C(C(O)=O)(c1cc(C)c(cc1)C)c1cc(C)c(cc1)C)C(O)=O
InChI:   InChI=1/C20H22O5/c1-11-5-7-15(9-13(11)3)20(19(24)25,17(21)18(22)23)16-8-6-12(2)14(4)10-16/h5-10,17,21H,1-4H3,(H,22,23)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.391 g/mol  logS: -4.62175  SlogP: 2.73648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184361  Sterimol/B1: 2.49208  Sterimol/B2: 3.56546  Sterimol/B3: 5.92043
  Sterimol/B4: 7.37615  Sterimol/L: 14.0982 
 
 Surface and Volume Properties
  Accessible surface: 555.96  Positive charged surface: 336.87  Negative charged surface: 219.09  Volume: 326.125
  Hydrophobic surface: 389.602  Hydrophilic surface: 166.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02226076
NCID-ZINC01564420