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MMsINC code: MMs00967464

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N2CCCCCC2)cc1

InChI:

InChI=1/C17H19ClN2O3/c18-11-5-6-14-12(9-11)13(16(19-14)17(22)23)10-15(21)20-7-3-1-2-4-8-20/h5-6,9,19H,1-4,7-8,10H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4012 kcal/mol

Physical Properties
Molecular Weight: 333.795 g/mol	logS: -3.84937	SlogP: 2.12987	Reactive groups: 0

Topological Properties
Globularity: 0.0804457	Sterimol/B1: 3.25444	Sterimol/B2: 3.82962	Sterimol/B3: 4.43068
Sterimol/B4: 7.41624	Sterimol/L: 14.8486

Surface and Volume Properties
Accessible surface: 548.795	Positive charged surface: 316.914	Negative charged surface: 227.738	Volume: 304.625
Hydrophobic surface: 431.124	Hydrophilic surface: 117.671

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

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Parent related molecule:

MMs00967463
CHEMDIV-ZINC04920293