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MMsINC code: MMs00939712

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C17H19ClN2O3/c1-10-4-6-20(7-5-10)15(21)9-13-12-8-11(18)2-3-14(12)19-16(13)17(22)23/h2-3,8,10,19H,4-7,9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3652 kcal/mol

Physical Properties
Molecular Weight: 333.795 g/mol	logS: -4.16282	SlogP: 1.98577	Reactive groups: 0

Topological Properties
Globularity: 0.0725454	Sterimol/B1: 3.35834	Sterimol/B2: 4.13593	Sterimol/B3: 5.21153
Sterimol/B4: 7.02362	Sterimol/L: 15.59

Surface and Volume Properties
Accessible surface: 565.704	Positive charged surface: 319.964	Negative charged surface: 241.452	Volume: 304.5
Hydrophobic surface: 417.371	Hydrophilic surface: 148.333

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

search links for this molecule:

Parent related molecule:

MMs00939711
CHEMDIV-ZINC04652862