MMsINC Database Search


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MMsINC code: MMs03312251

Type: Ionized
Formula: C₁₄H₁₀O₆-2

SMILES:

o1c(C)c(cc1C(=O)[O-])COc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H12O6/c1-8-10(6-12(20-8)14(17)18)7-19-11-4-2-9(3-5-11)13(15)16/h2-6H,7H2,1H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6785 kcal/mol

Physical Properties
Molecular Weight: 274.228 g/mol	logS: -3.72782	SlogP: 0.16042	Reactive groups: 0

Topological Properties
Globularity: 0.0404213	Sterimol/B1: 2.15988	Sterimol/B2: 2.17747	Sterimol/B3: 3.88643
Sterimol/B4: 5.77176	Sterimol/L: 16.6472

Surface and Volume Properties
Accessible surface: 485.564	Positive charged surface: 208.166	Negative charged surface: 277.398	Volume: 240.75
Hydrophobic surface: 282.038	Hydrophilic surface: 203.526

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:

MMs03312250
PUBCHEM-ZINC05576850