MMsINC Database Search


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MMsINC code: MMs01440202

Type: Neutral
Formula: C₁₅H₁₁ClF₂N₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(F)cc1F)C

InChI:

InChI=1/C15H11ClF2N2O3/c1-8(14(21)20-13-5-2-9(16)7-19-13)23-15(22)11-4-3-10(17)6-12(11)18/h2-8H,1H3,(H,19,20,21)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5494 kcal/mol

Physical Properties
Molecular Weight: 340.713 g/mol	logS: -4.46762	SlogP: 3.1972	Reactive groups: 0

Topological Properties
Globularity: 0.0360111	Sterimol/B1: 2.11945	Sterimol/B2: 2.42877	Sterimol/B3: 4.33649
Sterimol/B4: 6.9242	Sterimol/L: 17.6652

Surface and Volume Properties
Accessible surface: 560.165	Positive charged surface: 270.637	Negative charged surface: 289.528	Volume: 278
Hydrophobic surface: 455.154	Hydrophilic surface: 105.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.