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MMsINC code: MMs00868585

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C18H17Cl2NO3/c1-2-3-9-24-18(23)12-5-4-6-14(10-12)21-17(22)15-8-7-13(19)11-16(15)20/h4-8,10-11H,2-3,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4499 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -6.24938	SlogP: 5.2026	Reactive groups: 0

Topological Properties
Globularity: 0.0142315	Sterimol/B1: 2.73918	Sterimol/B2: 3.45745	Sterimol/B3: 4.22906
Sterimol/B4: 6.3815	Sterimol/L: 21.2029

Surface and Volume Properties
Accessible surface: 633.795	Positive charged surface: 326.166	Negative charged surface: 307.629	Volume: 329.125
Hydrophobic surface: 543.391	Hydrophilic surface: 90.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.