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MMsINC code: MMs02392470

Type: Neutral
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)=97.6054 kcal/mol

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

Topological Properties
Globularity: 0.0629417	Sterimol/B1: 2.47767	Sterimol/B2: 3.77584	Sterimol/B3: 5.68833
Sterimol/B4: 8.38221	Sterimol/L: 20.4225

Surface and Volume Properties
Accessible surface: 683.461	Positive charged surface: 480.669	Negative charged surface: 202.792	Volume: 360.125
Hydrophobic surface: 510.643	Hydrophilic surface: 172.818

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

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Ions/Tautomers related molecules

MMs02392472
NCID-ZINC04649679