MMsINC Database Search


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MMsINC code: MMs00051640

Type: Ionized
Formula: C₁₆H₁₃O₄-

SMILES:

Oc1c(cc(cc1C)C(=O)c1ccccc1C(=O)[O-])C

InChI:

InChI=1/C16H14O4/c1-9-7-11(8-10(2)14(9)17)15(18)12-5-3-4-6-13(12)16(19)20/h3-8,17H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2311 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -3.64653	SlogP: 1.60354	Reactive groups: 0

Topological Properties
Globularity: 0.132248	Sterimol/B1: 2.81686	Sterimol/B2: 3.75653	Sterimol/B3: 4.25206
Sterimol/B4: 6.39763	Sterimol/L: 13.3892

Surface and Volume Properties
Accessible surface: 483.918	Positive charged surface: 247.927	Negative charged surface: 235.991	Volume: 253.75
Hydrophobic surface: 355.179	Hydrophilic surface: 128.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00051639
APOLLO-ZINC02380639