MMsINC Database Search


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MMsINC code: MMs00606083

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.726 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -5.08894	SlogP: 4.5186	Reactive groups: 0

Topological Properties
Globularity: 0.0305587	Sterimol/B1: 2.53104	Sterimol/B2: 3.57041	Sterimol/B3: 4.12412
Sterimol/B4: 4.73985	Sterimol/L: 17.3863

Surface and Volume Properties
Accessible surface: 545.16	Positive charged surface: 275.192	Negative charged surface: 269.968	Volume: 279.25
Hydrophobic surface: 461.84	Hydrophilic surface: 83.32

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.