MMsINC Database Search


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MMsINC code: MMs03589375

Type: Tautomer
Formula: C₁₉H₁₆O₄

SMILES:

Oc1cc(ccc1)\C=C\C(=O)CC(=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/h1-12,20-21H,13H2/b9-7+,10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8313 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -3.9587	SlogP: 3.3527	Reactive groups: 1

Topological Properties
Globularity: 0.002499	Sterimol/B1: 2.3429	Sterimol/B2: 2.40606	Sterimol/B3: 2.55919
Sterimol/B4: 5.34276	Sterimol/L: 20.4847

Surface and Volume Properties
Accessible surface: 591.703	Positive charged surface: 320.504	Negative charged surface: 271.199	Volume: 296.75
Hydrophobic surface: 430.703	Hydrophilic surface: 161

Pharmacophoric Properties
Hydrogen bond donors: 2	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