MMsINC Database Search


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MMsINC code: MMs00102838

Type: Tautomer
Formula: C₁₆H₁₄O₃

SMILES:

Oc1cc(ccc1/C(/O)=C\C(=O)c1ccccc1)C

InChI:

InChI=1/C16H14O3/c1-11-7-8-13(15(18)9-11)16(19)10-14(17)12-5-3-2-4-6-12/h2-10,18-19H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2466 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.74956	SlogP: 3.48242	Reactive groups: 1

Topological Properties
Globularity: 0.0829347	Sterimol/B1: 3.01431	Sterimol/B2: 3.44827	Sterimol/B3: 4.1515
Sterimol/B4: 6.89676	Sterimol/L: 14.7054

Surface and Volume Properties
Accessible surface: 486.431	Positive charged surface: 278.353	Negative charged surface: 208.079	Volume: 249.625
Hydrophobic surface: 387.741	Hydrophilic surface: 98.69

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00102836
ASINEX-ZINC00265376