MMsINC Database Search


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MMsINC code: MMs02565449

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC)=C1c1ccccc1

InChI:

InChI=1/C17H14O3/c1-11-8-9-13-14(10-11)20-16(17(19-2)15(13)18)12-6-4-3-5-7-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0223 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.10882	SlogP: 3.58532	Reactive groups: 1

Topological Properties
Globularity: 0.0579079	Sterimol/B1: 2.75273	Sterimol/B2: 3.03457	Sterimol/B3: 3.39565
Sterimol/B4: 6.53958	Sterimol/L: 14.5514

Surface and Volume Properties
Accessible surface: 498.924	Positive charged surface: 314.26	Negative charged surface: 184.663	Volume: 258.375
Hydrophobic surface: 459.011	Hydrophilic surface: 39.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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.