MMsINC Database Search


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MMsINC code: MMs00741312

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C18H16O3/c1-3-12-9-14-16(10-15(12)19)21-11(2)17(18(14)20)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6404 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.87918	SlogP: 3.96087	Reactive groups: 1

Topological Properties
Globularity: 0.050663	Sterimol/B1: 2.56363	Sterimol/B2: 2.58586	Sterimol/B3: 3.8117
Sterimol/B4: 6.30239	Sterimol/L: 15.6138

Surface and Volume Properties
Accessible surface: 516.303	Positive charged surface: 302.505	Negative charged surface: 213.798	Volume: 274.75
Hydrophobic surface: 424.805	Hydrophilic surface: 91.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.