MMsINC Database Search


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MMsINC code: MMs00620533

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1cc(F)c(NC(=O)CCOc2cc(ccc2)C)cc1

InChI:

InChI=1/C16H15ClFNO2/c1-11-3-2-4-13(9-11)21-8-7-16(20)19-15-6-5-12(17)10-14(15)18/h2-6,9-10H,7-8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0455 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -4.8168	SlogP: 4.19512	Reactive groups: 0

Topological Properties
Globularity: 0.0134388	Sterimol/B1: 2.68516	Sterimol/B2: 2.71467	Sterimol/B3: 3.18448
Sterimol/B4: 5.20449	Sterimol/L: 19.1433

Surface and Volume Properties
Accessible surface: 557.92	Positive charged surface: 292.277	Negative charged surface: 265.644	Volume: 280.625
Hydrophobic surface: 511.793	Hydrophilic surface: 46.127

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.