MMsINC Database Search


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MMsINC code: MMs02171895

Type: Ionized
Formula: C₁₄H₇O₄-

SMILES:

O1c2c(cc(cc2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C14H8O4/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4061 kcal/mol

Physical Properties
Molecular Weight: 239.206 g/mol	logS: -4.23649	SlogP: 1.3868	Reactive groups: 0

Topological Properties
Globularity: 6.1497e-09	Sterimol/B1: 2.0975	Sterimol/B2: 2.09752	Sterimol/B3: 3.53998
Sterimol/B4: 5.07908	Sterimol/L: 13.9794

Surface and Volume Properties
Accessible surface: 418.485	Positive charged surface: 189.765	Negative charged surface: 228.72	Volume: 210.5
Hydrophobic surface: 293.404	Hydrophilic surface: 125.081

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:

MMs02171894
MAYBRIDGE-ZINC04369421