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MMsINC code: MMs00793766

Type: Neutral
Formula: C₁₇H₁₄ClNO₆

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(OC(=O)C)cc1C(O)=O

InChI:

InChI=1/C17H14ClNO6/c1-10(20)25-11-6-7-14(12(8-11)17(22)23)19-16(21)9-24-15-5-3-2-4-13(15)18/h2-8H,9H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.629 kcal/mol

Physical Properties
Molecular Weight: 363.753 g/mol	logS: -4.4889	SlogP: 2.981	Reactive groups: 0

Topological Properties
Globularity: 0.0197521	Sterimol/B1: 2.96015	Sterimol/B2: 3.63512	Sterimol/B3: 3.91069
Sterimol/B4: 7.26865	Sterimol/L: 19.4006

Surface and Volume Properties
Accessible surface: 607.941	Positive charged surface: 317.22	Negative charged surface: 290.72	Volume: 309.75
Hydrophobic surface: 440.469	Hydrophilic surface: 167.472

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00793767
CHEMBRIDGE-ZINC04824146