MMsINC Database Search


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MMsINC code: MMs02513679

Type: Ionized
Formula: C₁₀H₇O₄-

SMILES:

O1c2c(CC(C(=O)[O-])C1=O)cccc2

InChI:

InChI=1/C10H8O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-4,7H,5H2,(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.958 kcal/mol

Physical Properties
Molecular Weight: 191.162 g/mol	logS: -2.33942	SlogP: -0.48583	Reactive groups: 0

Topological Properties
Globularity: 0.156195	Sterimol/B1: 3.11416	Sterimol/B2: 3.36957	Sterimol/B3: 3.71893
Sterimol/B4: 4.78583	Sterimol/L: 9.85758

Surface and Volume Properties
Accessible surface: 355.653	Positive charged surface: 164.999	Negative charged surface: 190.654	Volume: 165.5
Hydrophobic surface: 217.06	Hydrophilic surface: 138.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02513678
NCID-ZINC05957036