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MMsINC code: MMs02189498

Type: Neutral
Formula: C₁₅H₉Cl₃O₅

SMILES:

ClC=1C(=O)C2(Oc3c(C2=O)c(C)c(Cl)c(O)c3)C(C)=C(Cl)C=1O

InChI:

InChI=1/C15H9Cl3O5/c1-4-8-7(3-6(19)9(4)16)23-15(13(8)21)5(2)10(17)12(20)11(18)14(15)22/h3,19-20H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.668 kcal/mol

Physical Properties
Molecular Weight: 375.591 g/mol	logS: -5.26634	SlogP: 3.98962	Reactive groups: 1

Topological Properties
Globularity: 0.199271	Sterimol/B1: 2.35313	Sterimol/B2: 3.16799	Sterimol/B3: 5.59816
Sterimol/B4: 6.1279	Sterimol/L: 14.2555

Surface and Volume Properties
Accessible surface: 513.379	Positive charged surface: 192.225	Negative charged surface: 321.154	Volume: 284.5
Hydrophobic surface: 368.68	Hydrophilic surface: 144.699

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02189499
MICROSOURCE-ZINC03978953