MMsINC Database Search


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MMsINC code: MMs01523227

Type: Neutral
Formula: C₁₈H₁₈FNO₂

SMILES:

Fc1cc(ccc1)\C=C\C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C18H18FNO2/c1-22-17-8-5-14(6-9-17)11-12-20-18(21)10-7-15-3-2-4-16(19)13-15/h2-10,13H,11-12H2,1H3,(H,20,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5864 kcal/mol

Physical Properties
Molecular Weight: 299.345 g/mol	logS: -4.21156	SlogP: 3.20637	Reactive groups: 0

Topological Properties
Globularity: 0.029093	Sterimol/B1: 2.84812	Sterimol/B2: 3.04482	Sterimol/B3: 4.54008
Sterimol/B4: 4.86098	Sterimol/L: 20.7973

Surface and Volume Properties
Accessible surface: 590.395	Positive charged surface: 351.517	Negative charged surface: 238.878	Volume: 294.5
Hydrophobic surface: 525.862	Hydrophilic surface: 64.533

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.