MMsINC Database Search


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MMsINC code: MMs00838863

Type: Ionized
Formula: C₁₇H₁₂NO₆-

SMILES:

O(c1ccccc1OC)c1cc2c(cc1)C(=O)N(CC(=O)[O-])C2=O

InChI:

InChI=1/C17H13NO6/c1-23-13-4-2-3-5-14(13)24-10-6-7-11-12(8-10)17(22)18(16(11)21)9-15(19)20/h2-8H,9H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2691 kcal/mol

Physical Properties
Molecular Weight: 326.284 g/mol	logS: -4.02411	SlogP: 0.8334	Reactive groups: 0

Topological Properties
Globularity: 0.122585	Sterimol/B1: 2.14434	Sterimol/B2: 3.40659	Sterimol/B3: 5.40055
Sterimol/B4: 5.85545	Sterimol/L: 16.0277

Surface and Volume Properties
Accessible surface: 550.222	Positive charged surface: 312.927	Negative charged surface: 237.295	Volume: 285.875
Hydrophobic surface: 378.922	Hydrophilic surface: 171.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00838862
CHEMDIV-ZINC00203007