MMsINC Database Search


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MMsINC code: MMs02573363

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cc(cc2C)C)C(=O)C=C1c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7892 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.82093	SlogP: 3.62524	Reactive groups: 1

Topological Properties
Globularity: 0.0413645	Sterimol/B1: 3.16111	Sterimol/B2: 3.25544	Sterimol/B3: 4.63831
Sterimol/B4: 5.30473	Sterimol/L: 15.1167

Surface and Volume Properties
Accessible surface: 486.065	Positive charged surface: 271.982	Negative charged surface: 214.084	Volume: 257.875
Hydrophobic surface: 410.073	Hydrophilic surface: 75.992

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.