MMsINC Database Search


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MMsINC code: MMs02147251

Type: Ionized
Formula: C₁₆H₉O₄-

SMILES:

O1c2c(cc(cc2)C(=O)[O-])C(=O)C=C1c1ccccc1

InChI:

InChI=1/C16H10O4/c17-13-9-15(10-4-2-1-3-5-10)20-14-7-6-11(16(18)19)8-12(13)14/h1-9H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0715 kcal/mol

Physical Properties
Molecular Weight: 265.244 g/mol	logS: -4.77834	SlogP: 1.6663	Reactive groups: 1

Topological Properties
Globularity: 0.022545	Sterimol/B1: 2.6944	Sterimol/B2: 2.75762	Sterimol/B3: 3.51248
Sterimol/B4: 5.29474	Sterimol/L: 15.6852

Surface and Volume Properties
Accessible surface: 476.601	Positive charged surface: 222.008	Negative charged surface: 254.594	Volume: 240.75
Hydrophobic surface: 342.531	Hydrophilic surface: 134.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02147250
MAYBRIDGE-ZINC00173745