MMsINC Database Search


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MMsINC code: MMs00706871

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H17Cl2NO4/c1-24-18(23)13-5-2-3-6-15(13)21-17(22)7-4-10-25-16-9-8-12(19)11-14(16)20/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5802 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.36569	SlogP: 4.5777	Reactive groups: 0

Topological Properties
Globularity: 0.0181451	Sterimol/B1: 1.969	Sterimol/B2: 3.08679	Sterimol/B3: 3.48221
Sterimol/B4: 8.87977	Sterimol/L: 19.4354

Surface and Volume Properties
Accessible surface: 651.778	Positive charged surface: 356.947	Negative charged surface: 294.831	Volume: 337
Hydrophobic surface: 586.463	Hydrophilic surface: 65.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.