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MMsINC code: MMs00958260

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)Cc2c3cc(ccc3n(C)c2C(O)=O)C)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1071 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -4.98116	SlogP: 4.38729	Reactive groups: 0

Topological Properties
Globularity: 0.137769	Sterimol/B1: 1.969	Sterimol/B2: 4.10085	Sterimol/B3: 4.34702
Sterimol/B4: 10.4631	Sterimol/L: 15.7234

Surface and Volume Properties
Accessible surface: 642.583	Positive charged surface: 399.15	Negative charged surface: 240.046	Volume: 349.125
Hydrophobic surface: 526.508	Hydrophilic surface: 116.075

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00958261
CHEMDIV-ZINC04821744