MMsINC Database Search


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MMsINC code: MMs01660619

Type: Neutral
Formula: C₁₈H₂₅FO₂

SMILES:

Fc1ccc(cc1)CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C

InChI:

InChI=1/C18H25FO2/c1-17(2,3)15(20)14(16(21)18(4,5)6)11-12-7-9-13(19)10-8-12/h7-10,14H,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6485 kcal/mol

Physical Properties
Molecular Weight: 292.394 g/mol	logS: -3.35941	SlogP: 4.21477	Reactive groups: 0

Topological Properties
Globularity: 0.202911	Sterimol/B1: 2.32216	Sterimol/B2: 3.18362	Sterimol/B3: 4.10491
Sterimol/B4: 7.86868	Sterimol/L: 13.5511

Surface and Volume Properties
Accessible surface: 500.543	Positive charged surface: 290.894	Negative charged surface: 209.649	Volume: 306.625
Hydrophobic surface: 379.459	Hydrophilic surface: 121.084

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01660621
ENAMINE-ZINC06293976