MMsINC Database Search


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MMsINC code: MMs02181601

Type: Ionized
Formula: C₁₀H₇O₄-

SMILES:

O1c2c(OC1)cc1CC(c1c2)C(=O)[O-]

InChI:

InChI=1/C10H8O4/c11-10(12)7-1-5-2-8-9(3-6(5)7)14-4-13-8/h2-3,7H,1,4H2,(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)=36.2204 kcal/mol

Physical Properties
Molecular Weight: 191.162 g/mol	logS: -1.68973	SlogP: -0.19513	Reactive groups: 0

Topological Properties
Globularity: 0.0642795	Sterimol/B1: 2.54439	Sterimol/B2: 3.02147	Sterimol/B3: 3.05994
Sterimol/B4: 5.71239	Sterimol/L: 11.5197

Surface and Volume Properties
Accessible surface: 357.557	Positive charged surface: 158.054	Negative charged surface: 141.433	Volume: 164.625
Hydrophobic surface: 220.177	Hydrophilic surface: 137.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02181600
MDPI-ZINC03848150