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MMsINC code: MMs00770731

Type: Ionized
Formula: C₁₆H₁₂ClO₅-

SMILES:

Clc1cc(cc(OC)c1OCc1cc(ccc1)C(=O)[O-])C=O

InChI:

InChI=1/C16H13ClO5/c1-21-14-7-11(8-18)6-13(17)15(14)22-9-10-3-2-4-12(5-10)16(19)20/h2-8H,9H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7516 kcal/mol

Physical Properties
Molecular Weight: 319.72 g/mol	logS: -4.22379	SlogP: 2.37	Reactive groups: 1

Topological Properties
Globularity: 0.0418285	Sterimol/B1: 2.46944	Sterimol/B2: 2.79735	Sterimol/B3: 3.85753
Sterimol/B4: 7.60364	Sterimol/L: 15.9511

Surface and Volume Properties
Accessible surface: 536.508	Positive charged surface: 284.736	Negative charged surface: 251.772	Volume: 281
Hydrophobic surface: 372.409	Hydrophilic surface: 164.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00770730
CHEMBRIDGE-ZINC04526036