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MMsINC code: MMs00967595

Type: Ionized
Formula: C₁₆H₁₈ClN₂O₄-

SMILES:

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

InChI:

InChI=1/C16H19ClN2O4/c1-2-23-7-3-6-18-14(20)9-12-11-8-10(17)4-5-13(11)19-15(12)16(21)22/h4-5,8,19H,2-3,6-7,9H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.48479 kcal/mol

Physical Properties
Molecular Weight: 337.783 g/mol	logS: -3.67106	SlogP: 1.27007	Reactive groups: 0

Topological Properties
Globularity: 0.0394759	Sterimol/B1: 3.30358	Sterimol/B2: 3.33455	Sterimol/B3: 5.21417
Sterimol/B4: 6.62289	Sterimol/L: 18.4897

Surface and Volume Properties
Accessible surface: 593.883	Positive charged surface: 345.953	Negative charged surface: 243.326	Volume: 306
Hydrophobic surface: 437.345	Hydrophilic surface: 156.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00967594
CHEMDIV-ZINC04920572