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MMsINC code: MMs01941269

Type: Neutral
Formula: C₁₅H₉ClO₆

SMILES:

Clc1cc2c(Oc3c(C2=O)c(O)cc(OCC(O)=O)c3)cc1

InChI:

InChI=1/C15H9ClO6/c16-7-1-2-11-9(3-7)15(20)14-10(17)4-8(5-12(14)22-11)21-6-13(18)19/h1-5,17H,6H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3136 kcal/mol

Physical Properties
Molecular Weight: 320.684 g/mol	logS: -4.4252	SlogP: 2.8457	Reactive groups: 0

Topological Properties
Globularity: 0.00807581	Sterimol/B1: 2.34926	Sterimol/B2: 2.62635	Sterimol/B3: 3.01469
Sterimol/B4: 6.10625	Sterimol/L: 17.8651

Surface and Volume Properties
Accessible surface: 512.703	Positive charged surface: 258.925	Negative charged surface: 253.778	Volume: 257.625
Hydrophobic surface: 325.757	Hydrophilic surface: 186.946

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

MMs01941270
IBS-ZINC05345498