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MMsINC code: MMs03147083

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N2CCCCC2C)cc1

InChI:

InChI=1/C17H19ClN2O3/c1-10-4-2-3-7-20(10)15(21)9-13-12-8-11(18)5-6-14(12)19-16(13)17(22)23/h5-6,8,10,19H,2-4,7,9H2,1H3,(H,22,23)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6786 kcal/mol

Physical Properties
Molecular Weight: 333.795 g/mol	logS: -3.97481	SlogP: 2.12827	Reactive groups: 0

Topological Properties
Globularity: 0.129698	Sterimol/B1: 2.17361	Sterimol/B2: 3.45713	Sterimol/B3: 5.64642
Sterimol/B4: 7.6356	Sterimol/L: 14.6935

Surface and Volume Properties
Accessible surface: 543.996	Positive charged surface: 308.526	Negative charged surface: 231.956	Volume: 304.875
Hydrophobic surface: 414.777	Hydrophilic surface: 129.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03147082
PUBCHEM-ZINC04652861