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MMsINC code: MMs00877448

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1cc(N(C(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)CCC)ccc1

InChI:

InChI=1/C20H19ClN2O3/c1-2-10-23(14-7-5-6-13(21)11-14)18(24)12-16-15-8-3-4-9-17(15)22-19(16)20(25)26/h3-9,11,22H,2,10,12H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0043 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -5.24629	SlogP: 3.17047	Reactive groups: 0

Topological Properties
Globularity: 0.144335	Sterimol/B1: 2.12576	Sterimol/B2: 4.67053	Sterimol/B3: 5.08061
Sterimol/B4: 9.13585	Sterimol/L: 17.1155

Surface and Volume Properties
Accessible surface: 598.523	Positive charged surface: 300.87	Negative charged surface: 293.76	Volume: 343.5
Hydrophobic surface: 466.218	Hydrophilic surface: 132.305

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:

MMs00877447
CHEMDIV-ZINC02461795