MMsINC Database Search


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MMsINC code: MMs01383788

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccccc1OCC)C

InChI:

InChI=1/C17H18FNO2/c1-3-21-16-7-5-4-6-15(16)17(20)19-12(2)13-8-10-14(18)11-9-13/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3476 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -4.29869	SlogP: 3.8109	Reactive groups: 0

Topological Properties
Globularity: 0.0606436	Sterimol/B1: 1.969	Sterimol/B2: 2.92821	Sterimol/B3: 4.36435
Sterimol/B4: 8.18178	Sterimol/L: 15.8036

Surface and Volume Properties
Accessible surface: 542.867	Positive charged surface: 320.877	Negative charged surface: 221.989	Volume: 282.125
Hydrophobic surface: 473.062	Hydrophilic surface: 69.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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.