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MMsINC code: MMs00923502

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₅

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C19H15ClN2O5/c20-10-1-3-14-12(7-10)13(18(22-14)19(24)25)9-17(23)21-11-2-4-15-16(8-11)27-6-5-26-15/h1-4,7-8,22H,5-6,9H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1304 kcal/mol

Physical Properties
Molecular Weight: 386.791 g/mol	logS: -4.81245	SlogP: 3.47187	Reactive groups: 0

Topological Properties
Globularity: 0.0743744	Sterimol/B1: 3.16365	Sterimol/B2: 4.29915	Sterimol/B3: 5.14356
Sterimol/B4: 7.68789	Sterimol/L: 16.6645

Surface and Volume Properties
Accessible surface: 618.914	Positive charged surface: 359.481	Negative charged surface: 255.608	Volume: 330.375
Hydrophobic surface: 452.381	Hydrophilic surface: 166.533

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

MMs00923503
CHEMDIV-ZINC04035043