MMsINC Database Search


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MMsINC code: MMs03469510

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

Oc1cc(ccc1O)\C=C/C(=O)\C=C(\O)/C=C/c1cc(O)c(O)cc1

InChI:

InChI=1/C19H16O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h1-11,20,22-25H/b5-1+,6-2-,14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.504 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -3.20143	SlogP: 3.2466	Reactive groups: 1

Topological Properties
Globularity: 0.0234505	Sterimol/B1: 3.27721	Sterimol/B2: 3.33379	Sterimol/B3: 4.01945
Sterimol/B4: 5.61713	Sterimol/L: 18.4795

Surface and Volume Properties
Accessible surface: 597.675	Positive charged surface: 342.509	Negative charged surface: 255.166	Volume: 309.5
Hydrophobic surface: 371.776	Hydrophilic surface: 225.899

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03469512
PUBCHEM-ZINC05973970