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MMsINC code: MMs02928869

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)n2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-13-11-14(19)8-9-17(13)23-10-4-7-18(22)21-12-20-15-5-2-3-6-16(15)21/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6182 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.90907	SlogP: 4.49752	Reactive groups: 0

Topological Properties
Globularity: 0.00688502	Sterimol/B1: 1.969	Sterimol/B2: 2.37971	Sterimol/B3: 2.51266
Sterimol/B4: 6.79478	Sterimol/L: 20.0606

Surface and Volume Properties
Accessible surface: 593.162	Positive charged surface: 332.813	Negative charged surface: 260.349	Volume: 310.125
Hydrophobic surface: 537.346	Hydrophilic surface: 55.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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.