MMsINC Database Search


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MMsINC code: MMs02411321

Type: Tautomer
Formula: C₁₇H₁₀O₆

SMILES:

OC=1c2c(cc(C(O)=O)c(c2)C(O)=O)C(=O)C=1c1ccccc1

InChI:

InChI=1/C17H10O6/c18-14-9-6-11(16(20)21)12(17(22)23)7-10(9)15(19)13(14)8-4-2-1-3-5-8/h1-7,18H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.582 kcal/mol

Physical Properties
Molecular Weight: 310.261 g/mol	logS: -3.70838	SlogP: 2.7056	Reactive groups: 1

Topological Properties
Globularity: 0.0443944	Sterimol/B1: 3.33835	Sterimol/B2: 3.37291	Sterimol/B3: 4.25281
Sterimol/B4: 4.36542	Sterimol/L: 15.5764

Surface and Volume Properties
Accessible surface: 511.878	Positive charged surface: 272.28	Negative charged surface: 239.598	Volume: 267.75
Hydrophobic surface: 266.048	Hydrophilic surface: 245.83

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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:

MMs02411320
NCID-ZINC04877185