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CHEMDIV-ZINC04920384

MMsINC code: MMs00967514

Type: Ionized
Formula: C₁₈H₂₀ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C18H21ClN2O3/c1-10-5-11(2)9-21(8-10)16(22)7-14-13-6-12(19)3-4-15(13)20-17(14)18(23)24/h3-4,6,10-11,20H,5,7-9H2,1-2H3,(H,23,24)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5667 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.822 g/mol	logS: -4.05114	SlogP: 2.23177	Reactive groups: 0

Topological Properties
Globularity: 0.130806	Sterimol/B1: 2.34403	Sterimol/B2: 4.72697	Sterimol/B3: 6.30417
Sterimol/B4: 7.52211	Sterimol/L: 14.7849

Surface and Volume Properties
Accessible surface: 576.675	Positive charged surface: 321.648	Negative charged surface: 251.292	Volume: 320.875
Hydrophobic surface: 414.784	Hydrophilic surface: 161.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00967513
CHEMDIV-ZINC04920384