MMsINC Database Search


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MMsINC code: MMs01407844

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C18H17Cl2NO2/c19-13-8-9-17(15(20)10-13)23-11-18(22)21-16-7-3-5-12-4-1-2-6-14(12)16/h1-2,4,6,8-10,16H,3,5,7,11H2,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1583 kcal/mol

Physical Properties
Molecular Weight: 350.245 g/mol	logS: -5.74517	SlogP: 4.66147	Reactive groups: 0

Topological Properties
Globularity: 0.0558698	Sterimol/B1: 2.44506	Sterimol/B2: 3.04953	Sterimol/B3: 5.24033
Sterimol/B4: 7.36148	Sterimol/L: 17.6748

Surface and Volume Properties
Accessible surface: 588.985	Positive charged surface: 294.858	Negative charged surface: 294.127	Volume: 313.25
Hydrophobic surface: 548.651	Hydrophilic surface: 40.334

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.