MMsINC Database Search


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MMsINC code: MMs01726820

Type: Neutral
Formula: C₁₉H₁₇ClF₃NO₄

SMILES:

Clc1ccc(cc1)C(Oc1ccc(cc1)C(F)(F)F)C(OCCNC(=O)C)=O

InChI:

InChI=1/C19H17ClF3NO4/c1-12(25)24-10-11-27-18(26)17(13-2-6-15(20)7-3-13)28-16-8-4-14(5-9-16)19(21,22)23/h2-9,17H,10-11H2,1H3,(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3696 kcal/mol

Physical Properties
Molecular Weight: 415.795 g/mol	logS: -5.5821	SlogP: 4.5652	Reactive groups: 0

Topological Properties
Globularity: 0.0961744	Sterimol/B1: 2.96424	Sterimol/B2: 5.08864	Sterimol/B3: 5.95763
Sterimol/B4: 6.04027	Sterimol/L: 17.9051

Surface and Volume Properties
Accessible surface: 659.045	Positive charged surface: 310.133	Negative charged surface: 348.912	Volume: 348.625
Hydrophobic surface: 472.051	Hydrophilic surface: 186.994

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.