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MMsINC code: MMs00755174

Type: Neutral
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)=91.9488 kcal/mol

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

Topological Properties
Globularity: 0.0519283	Sterimol/B1: 3.16933	Sterimol/B2: 3.35982	Sterimol/B3: 3.75437
Sterimol/B4: 5.6216	Sterimol/L: 15.5824

Surface and Volume Properties
Accessible surface: 511.354	Positive charged surface: 296.94	Negative charged surface: 214.415	Volume: 267.375
Hydrophobic surface: 414.38	Hydrophilic surface: 96.974

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

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Ions/Tautomers related molecules

MMs00755176 CHEMBRIDGE-ZINC03876219	MMs00755175 CHEMBRIDGE-ZINC03876219	MMs00755177 CHEMBRIDGE-ZINC03876219
MMs00755178 CHEMBRIDGE-ZINC03876219