MMsINC Database Search


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MMsINC code: MMs01402419

Type: Neutral
Formula: C₁₇H₁₃ClF₃NO₃

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2ccccc2)C)cc1C(F)(F)F

InChI:

InChI=1/C17H13ClF3NO3/c1-10(25-16(24)11-5-3-2-4-6-11)15(23)22-12-7-8-14(18)13(9-12)17(19,20)21/h2-10H,1H3,(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1634 kcal/mol

Physical Properties
Molecular Weight: 371.742 g/mol	logS: -5.88109	SlogP: 4.8543	Reactive groups: 0

Topological Properties
Globularity: 0.0309955	Sterimol/B1: 2.13448	Sterimol/B2: 2.46843	Sterimol/B3: 3.7486
Sterimol/B4: 7.0062	Sterimol/L: 18.0226

Surface and Volume Properties
Accessible surface: 594.02	Positive charged surface: 248.022	Negative charged surface: 345.998	Volume: 305.75
Hydrophobic surface: 411.005	Hydrophilic surface: 183.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.