MMsINC Database Search


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MMsINC code: MMs02308512

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O(C)c1c2c(ccc1)c(-c1cc(OC)ccc1)c(cc2O)C(O)=O

InChI:

InChI=1/C19H16O5/c1-23-12-6-3-5-11(9-12)17-13-7-4-8-16(24-2)18(13)15(20)10-14(17)19(21)22/h3-10,20H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.672 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.39735	SlogP: 3.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0643354	Sterimol/B1: 2.32685	Sterimol/B2: 4.27877	Sterimol/B3: 5.21908
Sterimol/B4: 6.74923	Sterimol/L: 16.2022

Surface and Volume Properties
Accessible surface: 544.675	Positive charged surface: 379.956	Negative charged surface: 153.886	Volume: 299.5
Hydrophobic surface: 417.729	Hydrophilic surface: 126.946

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02308513
NCID-ZINC01672458