MMsINC Database Search


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MMsINC code: MMs02465246

Type: Tautomer
Formula: C₁₁H₁₀O₄

SMILES:

OC(=O)CC(=O)CC(=O)c1ccccc1

InChI:

InChI=1/C11H10O4/c12-9(7-11(14)15)6-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3337 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -1.78082	SlogP: 1.3032	Reactive groups: 1

Topological Properties
Globularity: 0.0105932	Sterimol/B1: 2.37332	Sterimol/B2: 2.37704	Sterimol/B3: 3.51724
Sterimol/B4: 4.20697	Sterimol/L: 14.8094

Surface and Volume Properties
Accessible surface: 412.716	Positive charged surface: 232.276	Negative charged surface: 180.44	Volume: 189
Hydrophobic surface: 256.868	Hydrophilic surface: 155.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02465245
NCID-ZINC05479591