MMsINC Database Search


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MMsINC code: MMs03589376

Type: Tautomer
Formula: C₁₉H₁₆O₄

SMILES:

Oc1cc(ccc1)\C=C\C(=O)\C=C(\O)/C=C/c1cc(O)ccc1

InChI:

InChI=1/C19H16O4/c20-16-5-1-3-14(11-16)7-9-18(22)13-19(23)10-8-15-4-2-6-17(21)12-15/h1-13,20-22H/b9-7+,10-8+,18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.687 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -3.92533	SlogP: 3.8354	Reactive groups: 1

Topological Properties
Globularity: 0.00379642	Sterimol/B1: 2.21368	Sterimol/B2: 2.43828	Sterimol/B3: 2.54488
Sterimol/B4: 7.98586	Sterimol/L: 19.0501

Surface and Volume Properties
Accessible surface: 586.393	Positive charged surface: 314.686	Negative charged surface: 271.707	Volume: 298.875
Hydrophobic surface: 420.464	Hydrophilic surface: 165.929

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs03589374
PUBCHEM-ZINC06188155