MMsINC Database Search


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MMsINC code: MMs00139225

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C)c1ccccc1C

InChI:

InChI=1/C19H19NO2/c1-14-7-3-6-10-19(14)22-12-11-20-13-17(15(2)21)16-8-4-5-9-18(16)20/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1772 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.88625	SlogP: 4.49772	Reactive groups: 0

Topological Properties
Globularity: 0.116917	Sterimol/B1: 2.03011	Sterimol/B2: 4.84117	Sterimol/B3: 6.136
Sterimol/B4: 6.74753	Sterimol/L: 15.3922

Surface and Volume Properties
Accessible surface: 566.01	Positive charged surface: 325.17	Negative charged surface: 235.458	Volume: 301.5
Hydrophobic surface: 518.013	Hydrophilic surface: 47.997

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.