MMsINC Database Search


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MMsINC code: MMs00701185

Type: Tautomer
Formula: C₁₈H₂₂FNO₃

SMILES:

Fc1cc(ccc1)C\1N(CCCCCC)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C18H22FNO3/c1-3-4-5-6-10-20-16(13-8-7-9-14(19)11-13)15(12(2)21)17(22)18(20)23/h7-9,11,16,21H,3-6,10H2,1-2H3/b15-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6746 kcal/mol

Physical Properties
Molecular Weight: 319.376 g/mol	logS: -4.47168	SlogP: 3.7859	Reactive groups: 1

Topological Properties
Globularity: 0.128392	Sterimol/B1: 3.05078	Sterimol/B2: 5.09577	Sterimol/B3: 5.37513
Sterimol/B4: 5.76244	Sterimol/L: 15.6425

Surface and Volume Properties
Accessible surface: 568.117	Positive charged surface: 344.979	Negative charged surface: 223.138	Volume: 310.875
Hydrophobic surface: 425.265	Hydrophilic surface: 142.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00701182
CHEMBRIDGE-ZINC02060946