MMsINC Database Search


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MMsINC code: MMs00833673

Type: Ionized
Formula: C₁₆H₁₁O₄-

SMILES:

o1c2c(cc(OC)cc2)c(C(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C16H12O4/c1-19-11-7-8-13-12(9-11)14(16(17)18)15(20-13)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4528 kcal/mol

Physical Properties
Molecular Weight: 267.26 g/mol	logS: -5.50562	SlogP: 2.4719	Reactive groups: 0

Topological Properties
Globularity: 0.016777	Sterimol/B1: 2.60474	Sterimol/B2: 3.02203	Sterimol/B3: 4.19337
Sterimol/B4: 5.21703	Sterimol/L: 16.1542

Surface and Volume Properties
Accessible surface: 484.061	Positive charged surface: 270.733	Negative charged surface: 207.384	Volume: 248.625
Hydrophobic surface: 391.866	Hydrophilic surface: 92.195

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:

MMs00833672
CHEMDIV-ZINC00116884