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MMsINC code: MMs01692256

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1c2c(nccc2)c(OCC(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C16H17ClN2O3/c17-13-5-6-14(16-12(13)4-1-7-18-16)22-10-15(20)19-9-11-3-2-8-21-11/h1,4-7,11H,2-3,8-10H2,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3392 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -3.62568	SlogP: 2.5622	Reactive groups: 0

Topological Properties
Globularity: 0.0163974	Sterimol/B1: 3.06233	Sterimol/B2: 3.21322	Sterimol/B3: 3.24115
Sterimol/B4: 6.68173	Sterimol/L: 17.9869

Surface and Volume Properties
Accessible surface: 576.641	Positive charged surface: 371.626	Negative charged surface: 199.479	Volume: 293
Hydrophobic surface: 487.1	Hydrophilic surface: 89.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.