MMsINC Database Search


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MMsINC code: MMs01506557

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccccc1CC(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C18H18FNO3/c1-2-11-23-18(22)13-7-9-15(10-8-13)20-17(21)12-14-5-3-4-6-16(14)19/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2319 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -4.62203	SlogP: 3.57367	Reactive groups: 0

Topological Properties
Globularity: 0.0337532	Sterimol/B1: 3.55728	Sterimol/B2: 3.58112	Sterimol/B3: 4.08452
Sterimol/B4: 4.62633	Sterimol/L: 19.7891

Surface and Volume Properties
Accessible surface: 591.242	Positive charged surface: 364.4	Negative charged surface: 226.842	Volume: 300.625
Hydrophobic surface: 494.65	Hydrophilic surface: 96.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.