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MMsINC code: MMs02368201

Type: Ionized
Formula: C₉H₆O₅-2

SMILES:

O(C)c1cccc(C(=O)[O-])c1C(=O)[O-]

InChI:

InChI=1/C9H8O5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7241 kcal/mol

Physical Properties
Molecular Weight: 194.142 g/mol	logS: -1.89496	SlogP: -1.5778	Reactive groups: 0

Topological Properties
Globularity: 0.0830031	Sterimol/B1: 2.61321	Sterimol/B2: 3.62849	Sterimol/B3: 4.22113
Sterimol/B4: 4.99334	Sterimol/L: 10.8786

Surface and Volume Properties
Accessible surface: 356.294	Positive charged surface: 160.304	Negative charged surface: 195.99	Volume: 163.5
Hydrophobic surface: 193.831	Hydrophilic surface: 162.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02368200
NCID-ZINC01762829