MMsINC Database Search


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MMsINC code: MMs00736039

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1cc(NC(=O)C(Oc2ccc(cc2)C)C)ccc1F

InChI:

InChI=1/C16H15ClFNO2/c1-10-3-6-13(7-4-10)21-11(2)16(20)19-12-5-8-15(18)14(17)9-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7104 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -5.26209	SlogP: 4.19352	Reactive groups: 0

Topological Properties
Globularity: 0.0357639	Sterimol/B1: 2.37877	Sterimol/B2: 4.08334	Sterimol/B3: 4.23303
Sterimol/B4: 4.30472	Sterimol/L: 17.926

Surface and Volume Properties
Accessible surface: 546.957	Positive charged surface: 268.117	Negative charged surface: 278.84	Volume: 278.125
Hydrophobic surface: 484.986	Hydrophilic surface: 61.971

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.