MMsINC Database Search


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MMsINC code: MMs00638891

Type: Neutral
Formula: C₁₇H₁₆Cl₃NO₂

SMILES:

Clc1cc(ccc1Cl)CNC(=O)C(Oc1ccc(Cl)cc1C)C

InChI:

InChI=1/C17H16Cl3NO2/c1-10-7-13(18)4-6-16(10)23-11(2)17(22)21-9-12-3-5-14(19)15(20)8-12/h3-8,11H,9H2,1-2H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4687 kcal/mol

Physical Properties
Molecular Weight: 372.679 g/mol	logS: -6.06628	SlogP: 5.30532	Reactive groups: 0

Topological Properties
Globularity: 0.0682151	Sterimol/B1: 1.969	Sterimol/B2: 4.21523	Sterimol/B3: 4.32104
Sterimol/B4: 6.82892	Sterimol/L: 18.8681

Surface and Volume Properties
Accessible surface: 615.32	Positive charged surface: 268.741	Negative charged surface: 346.579	Volume: 324.25
Hydrophobic surface: 550.261	Hydrophilic surface: 65.059

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.