MMsINC Database Search


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MMsINC code: MMs00696296

Type: Neutral
Formula: C₁₇H₁₄Cl₂F₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)CCCOc1ccc(Cl)cc1)C(F)(F)F

InChI:

InChI=1/C17H14Cl2F3NO2/c18-12-4-6-13(7-5-12)25-9-1-2-16(24)23-15-10-11(17(20,21)22)3-8-14(15)19/h3-8,10H,1-2,9H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4098 kcal/mol

Physical Properties
Molecular Weight: 392.204 g/mol	logS: -6.04051	SlogP: 6.1214	Reactive groups: 0

Topological Properties
Globularity: 0.012948	Sterimol/B1: 2.31076	Sterimol/B2: 2.97652	Sterimol/B3: 3.184
Sterimol/B4: 7.06146	Sterimol/L: 19.9493

Surface and Volume Properties
Accessible surface: 618.257	Positive charged surface: 250.484	Negative charged surface: 367.773	Volume: 317
Hydrophobic surface: 475.577	Hydrophilic surface: 142.68

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.