MMsINC Database Search


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MMsINC code: MMs00853808

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

OC(=O)CCc1n(CC(C)C)c(cc1)-c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-13(2)12-18-15(9-11-17(19)20)8-10-16(18)14-6-4-3-5-7-14/h3-8,10,13H,9,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5168 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -2.91375	SlogP: 4.09467	Reactive groups: 0

Topological Properties
Globularity: 0.0774586	Sterimol/B1: 2.38899	Sterimol/B2: 3.77932	Sterimol/B3: 4.62205
Sterimol/B4: 6.4969	Sterimol/L: 15.2845

Surface and Volume Properties
Accessible surface: 505.934	Positive charged surface: 305.751	Negative charged surface: 200.183	Volume: 279.5
Hydrophobic surface: 365.61	Hydrophilic surface: 140.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00853809
CHEMDIV-ZINC00470676