MMsINC Database Search


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MMsINC code: MMs02817773

Type: Tautomer
Formula: C₁₉H₁₆O₄

SMILES:

Oc1ccc(cc1)\C=C\C(=O)\C=C(\O)/C=C/c1ccc(O)cc1

InChI:

InChI=1/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6454 kcal/mol

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

Topological Properties
Globularity: 0.00436658	Sterimol/B1: 2.33788	Sterimol/B2: 2.44126	Sterimol/B3: 5.25873
Sterimol/B4: 5.32222	Sterimol/L: 19.0496

Surface and Volume Properties
Accessible surface: 583.284	Positive charged surface: 313.314	Negative charged surface: 269.97	Volume: 297.875
Hydrophobic surface: 417.874	Hydrophilic surface: 165.41

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

search links for this molecule:

Parent related molecule:

MMs02817772
PUBCHEM-ZINC01651126