MMsINC Database Search


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MMsINC code: MMs00701183

Type: Tautomer
Formula: C₁₈H₂₂FNO₃

SMILES:

Fc1cc(ccc1)C1N(CCCCCC)C(=O)C(O)=C1C(=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/h7-9,11,16,22H,3-6,10H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7518 kcal/mol

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

Topological Properties
Globularity: 0.136617	Sterimol/B1: 3.55741	Sterimol/B2: 5.30953	Sterimol/B3: 5.43198
Sterimol/B4: 5.81069	Sterimol/L: 15.2213

Surface and Volume Properties
Accessible surface: 574.988	Positive charged surface: 359.834	Negative charged surface: 215.154	Volume: 310.875
Hydrophobic surface: 435.653	Hydrophilic surface: 139.335

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

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Parent related molecule:

MMs00701182
CHEMBRIDGE-ZINC02060946