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MMsINC code: MMs00967605

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2cc(ccc2)C(OCC)=O)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-2-28-20(27)11-4-3-5-13(8-11)22-17(24)10-15-14-9-12(21)6-7-16(14)23-18(15)19(25)26/h3-9,23H,2,10H2,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2213 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.27179	SlogP: 3.87737	Reactive groups: 0

Topological Properties
Globularity: 0.146204	Sterimol/B1: 2.97315	Sterimol/B2: 4.41917	Sterimol/B3: 6.22203
Sterimol/B4: 7.44399	Sterimol/L: 16.8529

Surface and Volume Properties
Accessible surface: 660.731	Positive charged surface: 365.652	Negative charged surface: 291.814	Volume: 352
Hydrophobic surface: 453.106	Hydrophilic surface: 207.625

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00967606
CHEMDIV-ZINC04920618