MMsINC Database Search


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MMsINC code: MMs02189499

Type: Tautomer
Formula: C₁₅H₉Cl₃O₅

SMILES:

ClC1C(=O)C2(Oc3c(C2=O)c(C)c(Cl)c(O)c3)C(C)=C(Cl)C1=O

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/h3,11,19H,1-2H3/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4473 kcal/mol

Physical Properties
Molecular Weight: 375.591 g/mol	logS: -5.35224	SlogP: 3.46872	Reactive groups: 1

Topological Properties
Globularity: 0.202685	Sterimol/B1: 2.14836	Sterimol/B2: 3.55379	Sterimol/B3: 5.07502
Sterimol/B4: 6.83071	Sterimol/L: 14.2443

Surface and Volume Properties
Accessible surface: 510.684	Positive charged surface: 181.455	Negative charged surface: 329.229	Volume: 283.125
Hydrophobic surface: 310.309	Hydrophilic surface: 200.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02189498
MICROSOURCE-ZINC03978953