MMsINC Database Search


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MMsINC code: MMs00005928

Type: Tautomer
Formula: C₁₆H₁₄O₃

SMILES:

Oc1ccc(cc1C(=O)CC(=O)c1ccccc1)C

InChI:

InChI=1/C16H14O3/c1-11-7-8-14(17)13(9-11)16(19)10-15(18)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9193 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.78293	SlogP: 3.15632	Reactive groups: 0

Topological Properties
Globularity: 0.00828375	Sterimol/B1: 1.98251	Sterimol/B2: 2.33116	Sterimol/B3: 2.50118
Sterimol/B4: 7.33886	Sterimol/L: 15.0569

Surface and Volume Properties
Accessible surface: 489.289	Positive charged surface: 279.984	Negative charged surface: 209.304	Volume: 249.75
Hydrophobic surface: 393.408	Hydrophilic surface: 95.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00005927
ACROSORGANICS-ZINC00160426