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MMsINC code: MMs00772393

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅

SMILES:

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

InChI:

InChI=1/C18H17ClN2O5/c1-26-15-7-4-12(19)10-14(15)21-18(25)11-2-5-13(6-3-11)20-16(22)8-9-17(23)24/h2-7,10H,8-9H2,1H3,(H,20,22)(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5503 kcal/mol

Physical Properties
Molecular Weight: 376.796 g/mol	logS: -4.10131	SlogP: 3.4042	Reactive groups: 0

Topological Properties
Globularity: 0.00934206	Sterimol/B1: 2.52483	Sterimol/B2: 2.74875	Sterimol/B3: 2.90191
Sterimol/B4: 8.65444	Sterimol/L: 20.7323

Surface and Volume Properties
Accessible surface: 636.338	Positive charged surface: 368.845	Negative charged surface: 267.493	Volume: 331.5
Hydrophobic surface: 456.541	Hydrophilic surface: 179.797

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

MMs00772394
CHEMBRIDGE-ZINC04593125