MMsINC Database Search


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MMsINC code: MMs02553199

Type: Ionized
Formula: C₁₀H₅O₅-

SMILES:

o1c(ccc1C(=O)[O-])-c1oc(cc1)C=O

InChI:

InChI=1/C10H6O5/c11-5-6-1-2-7(14-6)8-3-4-9(15-8)10(12)13/h1-5H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7854 kcal/mol

Physical Properties
Molecular Weight: 205.145 g/mol	logS: -3.48796	SlogP: 0.7156	Reactive groups: 1

Topological Properties
Globularity: 1.24891e-07	Sterimol/B1: 2.09764	Sterimol/B2: 2.09814	Sterimol/B3: 2.59487
Sterimol/B4: 5.1629	Sterimol/L: 13.4867

Surface and Volume Properties
Accessible surface: 390.778	Positive charged surface: 176.431	Negative charged surface: 214.346	Volume: 172.375
Hydrophobic surface: 218.175	Hydrophilic surface: 172.603

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:

MMs02553198
OAKWOOD-ZINC04312908