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MMsINC code: MMs03139234

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₅

SMILES:

Clc1cc(NC(=O)c2ccc(NC(=O)CCCC(O)=O)cc2)c(OC)cc1

InChI:

InChI=1/C19H19ClN2O5/c1-27-16-10-7-13(20)11-15(16)22-19(26)12-5-8-14(9-6-12)21-17(23)3-2-4-18(24)25/h5-11H,2-4H2,1H3,(H,21,23)(H,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1098 kcal/mol

Physical Properties
Molecular Weight: 390.823 g/mol	logS: -4.30308	SlogP: 3.7943	Reactive groups: 0

Topological Properties
Globularity: 0.00955261	Sterimol/B1: 2.53638	Sterimol/B2: 2.65018	Sterimol/B3: 2.93026
Sterimol/B4: 8.65673	Sterimol/L: 21.6418

Surface and Volume Properties
Accessible surface: 668.157	Positive charged surface: 399.054	Negative charged surface: 269.103	Volume: 349
Hydrophobic surface: 487.449	Hydrophilic surface: 180.708

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03139235
PUBCHEM-ZINC04593114