MMsINC Database Search


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MMsINC code: MMs01450301

Type: Neutral
Formula: C₁₈H₁₆Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C18H16Cl3NO2/c19-13-8-15(21)17(9-14(13)20)24-10-18(23)22-16-7-3-5-11-4-1-2-6-12(11)16/h1-2,4,6,8-9,16H,3,5,7,10H2,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2293 kcal/mol

Physical Properties
Molecular Weight: 384.69 g/mol	logS: -6.47946	SlogP: 5.31487	Reactive groups: 0

Topological Properties
Globularity: 0.0595019	Sterimol/B1: 2.43859	Sterimol/B2: 4.00594	Sterimol/B3: 5.31001
Sterimol/B4: 7.3291	Sterimol/L: 17.6811

Surface and Volume Properties
Accessible surface: 610.646	Positive charged surface: 278.529	Negative charged surface: 332.117	Volume: 328.875
Hydrophobic surface: 570.245	Hydrophilic surface: 40.401

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.