MMsINC Database Search


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MMsINC code: MMs03470480

Type: Tautomer
Formula: C₁₈H₁₄O₅

SMILES:

OC(=O)/C(/O)=C\C(=O)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H14O5/c19-15(11-17(21)18(22)23)10-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,21H,10H2,(H,22,23)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.388 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.50518	SlogP: 3.022	Reactive groups: 1

Topological Properties
Globularity: 0.00398129	Sterimol/B1: 2.45346	Sterimol/B2: 2.89037	Sterimol/B3: 3.59071
Sterimol/B4: 4.34121	Sterimol/L: 18.8405

Surface and Volume Properties
Accessible surface: 545.456	Positive charged surface: 280.794	Negative charged surface: 253.153	Volume: 286.5
Hydrophobic surface: 365.408	Hydrophilic surface: 180.048

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs03470478
PUBCHEM-ZINC05974769