MMsINC Database Search


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MMsINC code: MMs00005929

Type: Tautomer
Formula: C₁₆H₁₄O₃

SMILES:

Oc1ccc(cc1/C(/O)=C\C(=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/h2-10,17,19H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5538 kcal/mol

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

Topological Properties
Globularity: 0.119931	Sterimol/B1: 2.16068	Sterimol/B2: 3.70448	Sterimol/B3: 5.80055
Sterimol/B4: 5.84057	Sterimol/L: 14.7117

Surface and Volume Properties
Accessible surface: 483.36	Positive charged surface: 279.923	Negative charged surface: 203.437	Volume: 247.75
Hydrophobic surface: 383.007	Hydrophilic surface: 100.353

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:

MMs00005927
ACROSORGANICS-ZINC00160426