MMsINC Database Search


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MMsINC code: MMs02617798

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H22O2/c1-13-6-11-17(12-14(13)2)21-18(20)15-7-9-16(10-8-15)19(3,4)5/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.33 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -6.46636	SlogP: 4.82014	Reactive groups: 0

Topological Properties
Globularity: 0.0465786	Sterimol/B1: 3.14945	Sterimol/B2: 3.46257	Sterimol/B3: 3.73121
Sterimol/B4: 4.70315	Sterimol/L: 17.1903

Surface and Volume Properties
Accessible surface: 556.405	Positive charged surface: 337.808	Negative charged surface: 218.597	Volume: 301.5
Hydrophobic surface: 474.223	Hydrophilic surface: 82.182

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.