MMsINC Database Search


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MMsINC code: MMs01549104

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1cc(Cl)ccc1OC)C

InChI:

InChI=1/C18H17Cl2NO4/c1-11(13-5-3-4-6-15(13)20)21-17(22)10-25-18(23)14-9-12(19)7-8-16(14)24-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.723 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.55325	SlogP: 4.1317	Reactive groups: 0

Topological Properties
Globularity: 0.0313685	Sterimol/B1: 2.18515	Sterimol/B2: 4.63755	Sterimol/B3: 5.01744
Sterimol/B4: 6.426	Sterimol/L: 17.8821

Surface and Volume Properties
Accessible surface: 636.932	Positive charged surface: 334.349	Negative charged surface: 302.584	Volume: 332.375
Hydrophobic surface: 544.379	Hydrophilic surface: 92.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.