MMsINC Database Search


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MMsINC code: MMs00258167

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C18H18FNO3/c1-2-3-11-23-18(22)14-5-4-6-16(12-14)20-17(21)13-7-9-15(19)10-8-13/h4-10,12H,2-3,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6727 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -5.07578	SlogP: 4.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0135423	Sterimol/B1: 2.73914	Sterimol/B2: 2.74599	Sterimol/B3: 4.00817
Sterimol/B4: 6.36941	Sterimol/L: 20.2906

Surface and Volume Properties
Accessible surface: 596.786	Positive charged surface: 353.994	Negative charged surface: 242.793	Volume: 303.75
Hydrophobic surface: 496.659	Hydrophilic surface: 100.127

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.