MMsINC Database Search


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MMsINC code: MMs00003508

Type: Ionized
Formula: C₁₀H₅O₄-

SMILES:

O1C=C(C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C10H6O4/c11-9-6-3-1-2-4-8(6)14-5-7(9)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)=32.7084 kcal/mol

Physical Properties
Molecular Weight: 189.146 g/mol	logS: -2.74767	SlogP: -0.1045	Reactive groups: 1

Topological Properties
Globularity: 0.0160819	Sterimol/B1: 2.68514	Sterimol/B2: 2.85044	Sterimol/B3: 3.07035
Sterimol/B4: 4.81666	Sterimol/L: 11.5251

Surface and Volume Properties
Accessible surface: 346.261	Positive charged surface: 143.12	Negative charged surface: 203.14	Volume: 161.375
Hydrophobic surface: 214.895	Hydrophilic surface: 131.366

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:

MMs00003507
ACROSORGANICS-ZINC00057725