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MMsINC code: MMs00868592

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6633 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.81098	SlogP: 4.5777	Reactive groups: 0

Topological Properties
Globularity: 0.0106888	Sterimol/B1: 2.68506	Sterimol/B2: 3.2186	Sterimol/B3: 3.78707
Sterimol/B4: 5.07444	Sterimol/L: 23.3887

Surface and Volume Properties
Accessible surface: 654.189	Positive charged surface: 338.271	Negative charged surface: 315.918	Volume: 336.75
Hydrophobic surface: 546.344	Hydrophilic surface: 107.845

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.