MMsINC Database Search


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MMsINC code: MMs02793619

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H22O2/c1-13(2)15-5-7-17(8-6-15)19(20)21-18-11-9-16(10-12-18)14(3)4/h5-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5131 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -6.50766	SlogP: 5.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0445165	Sterimol/B1: 2.39079	Sterimol/B2: 2.49257	Sterimol/B3: 4.65629
Sterimol/B4: 4.98197	Sterimol/L: 18.4173

Surface and Volume Properties
Accessible surface: 576.598	Positive charged surface: 362.963	Negative charged surface: 213.634	Volume: 304.25
Hydrophobic surface: 466.104	Hydrophilic surface: 110.494

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.