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MMsINC code: MMs00102840

Type: Tautomer
Formula: C₁₆H₁₄O₃

SMILES:

Oc1cc(ccc1C(=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/h2-10,17-18H,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.591 kcal/mol

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

Topological Properties
Globularity: 0.0395931	Sterimol/B1: 2.9054	Sterimol/B2: 3.24612	Sterimol/B3: 3.62425
Sterimol/B4: 5.16378	Sterimol/L: 14.6537

Surface and Volume Properties
Accessible surface: 478.697	Positive charged surface: 277.562	Negative charged surface: 201.135	Volume: 250.25
Hydrophobic surface: 385.02	Hydrophilic surface: 93.677

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