MMsINC Database Search


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MMsINC code: MMs01111629

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₂O₄

SMILES:

Clc1cccc(NC(=O)NC(Oc2ccccc2)(C(OC)=O)C(F)(F)F)c1C

InChI:

InChI=1/C18H16ClF3N2O4/c1-11-13(19)9-6-10-14(11)23-16(26)24-17(15(25)27-2,18(20,21)22)28-12-7-4-3-5-8-12/h3-10H,1-2H3,(H2,23,24,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.654 kcal/mol

Physical Properties
Molecular Weight: 416.783 g/mol	logS: -5.71479	SlogP: 4.70042	Reactive groups: 1

Topological Properties
Globularity: 0.161808	Sterimol/B1: 2.15216	Sterimol/B2: 4.51049	Sterimol/B3: 4.73378
Sterimol/B4: 8.37481	Sterimol/L: 16.1287

Surface and Volume Properties
Accessible surface: 606.504	Positive charged surface: 291.908	Negative charged surface: 314.596	Volume: 336.5
Hydrophobic surface: 473.071	Hydrophilic surface: 133.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.