MMsINC Database Search


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MMsINC code: MMs01685303

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)CC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C18H17Cl2NO3/c1-24-18(23)16(10-12-5-3-2-4-6-12)21-17(22)11-13-7-8-14(19)15(20)9-13/h2-9,16H,10-11H2,1H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.505 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -5.2986	SlogP: 3.43634	Reactive groups: 0

Topological Properties
Globularity: 0.116222	Sterimol/B1: 1.969	Sterimol/B2: 3.2521	Sterimol/B3: 4.22677
Sterimol/B4: 10.9641	Sterimol/L: 14.7354

Surface and Volume Properties
Accessible surface: 622.689	Positive charged surface: 326.405	Negative charged surface: 296.284	Volume: 329.75
Hydrophobic surface: 565.378	Hydrophilic surface: 57.311

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.