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MMsINC code: MMs00958263

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₄-

SMILES:

Clc1cc(NC(=O)Cc2c3cc(ccc3n(C)c2C(=O)[O-])C)c(OC)cc1

InChI:

InChI=1/C20H19ClN2O4/c1-11-4-6-16-13(8-11)14(19(20(25)26)23(16)2)10-18(24)22-15-9-12(21)5-7-17(15)27-3/h4-9H,10H2,1-3H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8231 kcal/mol

Physical Properties
Molecular Weight: 385.827 g/mol	logS: -5.24161	SlogP: 3.05259	Reactive groups: 0

Topological Properties
Globularity: 0.0867361	Sterimol/B1: 3.14532	Sterimol/B2: 3.52126	Sterimol/B3: 4.59526
Sterimol/B4: 8.2377	Sterimol/L: 15.6118

Surface and Volume Properties
Accessible surface: 599.055	Positive charged surface: 333.466	Negative charged surface: 260.498	Volume: 350
Hydrophobic surface: 515.157	Hydrophilic surface: 83.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00958262
CHEMDIV-ZINC04821766