MMsINC Database Search


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MMsINC code: MMs01111613

Type: Neutral
Formula: C₁₉H₁₈ClF₃N₂O₄

SMILES:

Clc1ccc(NC(=O)NC(Oc2ccc(cc2)CC)(C(OC)=O)C(F)(F)F)cc1

InChI:

InChI=1/C19H18ClF3N2O4/c1-3-12-4-10-15(11-5-12)29-18(16(26)28-2,19(21,22)23)25-17(27)24-14-8-6-13(20)7-9-14/h4-11H,3H2,1-2H3,(H2,24,25,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.979 kcal/mol

Physical Properties
Molecular Weight: 430.81 g/mol	logS: -6.54346	SlogP: 4.95437	Reactive groups: 1

Topological Properties
Globularity: 0.135241	Sterimol/B1: 3.53559	Sterimol/B2: 3.9849	Sterimol/B3: 4.99749
Sterimol/B4: 7.71123	Sterimol/L: 17.747

Surface and Volume Properties
Accessible surface: 656.706	Positive charged surface: 337.819	Negative charged surface: 318.888	Volume: 357.625
Hydrophobic surface: 496.74	Hydrophilic surface: 159.966

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.