MMsINC Database Search


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MMsINC code: MMs02688078

Type: Neutral
Formula: C₁₈H₁₈FNO₂

SMILES:

Fc1cc2CCC(N(c2cc1)C(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C18H18FNO2/c1-12-3-4-14-11-15(19)7-10-17(14)20(12)18(21)13-5-8-16(22-2)9-6-13/h5-12H,3-4H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.601 kcal/mol

Physical Properties
Molecular Weight: 299.345 g/mol	logS: -4.30709	SlogP: 3.81577	Reactive groups: 0

Topological Properties
Globularity: 0.0974698	Sterimol/B1: 2.1952	Sterimol/B2: 3.08391	Sterimol/B3: 3.62957
Sterimol/B4: 8.42741	Sterimol/L: 13.7746

Surface and Volume Properties
Accessible surface: 495.54	Positive charged surface: 321.433	Negative charged surface: 174.107	Volume: 279.125
Hydrophobic surface: 445.751	Hydrophilic surface: 49.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.