MMsINC Database Search


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MMsINC code: MMs02322306

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(C(=O)c1cccc(C)c1C(=O)c1ccc(cc1C)C)CC

InChI:

InChI=1/C19H20O3/c1-5-22-19(21)16-8-6-7-13(3)17(16)18(20)15-10-9-12(2)11-14(15)4/h6-11H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2794 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -5.58839	SlogP: 4.01956	Reactive groups: 0

Topological Properties
Globularity: 0.225879	Sterimol/B1: 2.56207	Sterimol/B2: 3.88133	Sterimol/B3: 4.90755
Sterimol/B4: 9.15937	Sterimol/L: 13.9415

Surface and Volume Properties
Accessible surface: 559.987	Positive charged surface: 355.649	Negative charged surface: 204.338	Volume: 303.25
Hydrophobic surface: 503.045	Hydrophilic surface: 56.942

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.