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MMsINC code: MMs02392472

Type: Tautomer
Formula: C₂₁H₂₄O₆

SMILES:

O(C)c1cc(ccc1O)CCC(=O)\C=C(\O)/CCc1cc(OC)c(O)cc1

InChI:

InChI=1/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.139 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -2.90123	SlogP: 3.69134	Reactive groups: 1

Topological Properties
Globularity: 0.0900131	Sterimol/B1: 2.5293	Sterimol/B2: 4.54182	Sterimol/B3: 4.92806
Sterimol/B4: 9.95302	Sterimol/L: 17.8566

Surface and Volume Properties
Accessible surface: 658.375	Positive charged surface: 462.392	Negative charged surface: 195.983	Volume: 359.375
Hydrophobic surface: 492.044	Hydrophilic surface: 166.331

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02392470
NCID-ZINC04649679