MMsINC Database Search


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MMsINC code: MMs00647736

Type: Neutral
Formula: C₁₈H₁₇ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)COc1c(C)c(ccc1C)C)C(F)(F)F

InChI:

InChI=1/C18H17ClF3NO2/c1-10-4-5-11(2)17(12(10)3)25-9-16(24)23-15-8-13(18(20,21)22)6-7-14(15)19/h4-8H,9H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.681 kcal/mol

Physical Properties
Molecular Weight: 371.786 g/mol	logS: -6.01739	SlogP: 5.61306	Reactive groups: 0

Topological Properties
Globularity: 0.0721074	Sterimol/B1: 2.34566	Sterimol/B2: 3.89699	Sterimol/B3: 4.92363
Sterimol/B4: 6.6836	Sterimol/L: 16.3957

Surface and Volume Properties
Accessible surface: 602.786	Positive charged surface: 265.938	Negative charged surface: 336.848	Volume: 317.625
Hydrophobic surface: 461.091	Hydrophilic surface: 141.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.