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MMsINC code: MMs02417267

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O(C)c1cc2c(CC(CC2(C)c2ccccc2)(C(O)=O)C(O)=O)cc1

InChI:

InChI=1/C20H20O5/c1-19(14-6-4-3-5-7-14)12-20(17(21)22,18(23)24)11-13-8-9-15(25-2)10-16(13)19/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.307 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -3.94978	SlogP: 3.10297	Reactive groups: 0

Topological Properties
Globularity: 0.254459	Sterimol/B1: 2.43128	Sterimol/B2: 5.84739	Sterimol/B3: 5.9428
Sterimol/B4: 6.00142	Sterimol/L: 13.9034

Surface and Volume Properties
Accessible surface: 539.417	Positive charged surface: 341.543	Negative charged surface: 197.874	Volume: 313.5
Hydrophobic surface: 376.616	Hydrophilic surface: 162.801

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02417268
NCID-ZINC04934622