MMsINC Database Search


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MMsINC code: MMs00755177

Type: Tautomer
Formula: C₁₇H₁₆O₃

SMILES:

Oc1cc(ccc1C(=O)\C=C(\O)/c1ccccc1C)C

InChI:

InChI=1/C17H16O3/c1-11-7-8-14(15(18)9-11)17(20)10-16(19)13-6-4-3-5-12(13)2/h3-10,18-19H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5821 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.22348	SlogP: 3.79084	Reactive groups: 1

Topological Properties
Globularity: 0.102036	Sterimol/B1: 3.58767	Sterimol/B2: 3.69908	Sterimol/B3: 4.48256
Sterimol/B4: 5.19185	Sterimol/L: 14.2391

Surface and Volume Properties
Accessible surface: 498.19	Positive charged surface: 291.371	Negative charged surface: 206.818	Volume: 265
Hydrophobic surface: 405.097	Hydrophilic surface: 93.093

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:

MMs00755174
CHEMBRIDGE-ZINC03876219