MMsINC Database Search


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MMsINC code: MMs02694556

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O(C(=O)\C=C\c1ccc(cc1)C)c1ccccc1C(C)C

InChI:

InChI=1/C19H20O2/c1-14(2)17-6-4-5-7-18(17)21-19(20)13-12-16-10-8-15(3)9-11-16/h4-14H,1-3H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.661 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -5.66959	SlogP: 4.73722	Reactive groups: 0

Topological Properties
Globularity: 0.0679131	Sterimol/B1: 3.1897	Sterimol/B2: 4.38612	Sterimol/B3: 4.45939
Sterimol/B4: 5.31438	Sterimol/L: 17.2412

Surface and Volume Properties
Accessible surface: 565.98	Positive charged surface: 323.961	Negative charged surface: 242.019	Volume: 297.875
Hydrophobic surface: 499.411	Hydrophilic surface: 66.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.