MMsINC Database Search


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MMsINC code: MMs01553142

Type: Neutral
Formula: C₁₇H₁₆Cl₂FNO₂

SMILES:

Clc1c(OC(C(=O)NC(C)c2ccc(F)cc2)C)cccc1Cl

InChI:

InChI=1/C17H16Cl2FNO2/c1-10(12-6-8-13(20)9-7-12)21-17(22)11(2)23-15-5-3-4-14(18)16(15)19/h3-11H,1-2H3,(H,21,22)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8221 kcal/mol

Physical Properties
Molecular Weight: 356.224 g/mol	logS: -5.79371	SlogP: 4.8727	Reactive groups: 0

Topological Properties
Globularity: 0.0893889	Sterimol/B1: 2.43626	Sterimol/B2: 2.97972	Sterimol/B3: 4.77262
Sterimol/B4: 6.45133	Sterimol/L: 17.317

Surface and Volume Properties
Accessible surface: 589.597	Positive charged surface: 262.237	Negative charged surface: 327.36	Volume: 311.625
Hydrophobic surface: 518.922	Hydrophilic surface: 70.675

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

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.