MMsINC Database Search


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MMsINC code: MMs00016624

Type: Ionized
Formula: C₁₅H₇O₆-

SMILES:

Oc1c2c(cc(c1)C(=O)[O-])C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2925 kcal/mol

Physical Properties
Molecular Weight: 283.215 g/mol	logS: -3.39095	SlogP: 0.2367	Reactive groups: 0

Topological Properties
Globularity: 8.1079e-09	Sterimol/B1: 2.09707	Sterimol/B2: 2.09757	Sterimol/B3: 3.28806
Sterimol/B4: 5.9351	Sterimol/L: 14.1588

Surface and Volume Properties
Accessible surface: 432.322	Positive charged surface: 197.044	Negative charged surface: 235.278	Volume: 232
Hydrophobic surface: 216.311	Hydrophilic surface: 216.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00016623
ACROSORGANICS-ZINC04098704