MMsINC Database Search


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MMsINC code: MMs02396514

Type: Tautomer
Formula: C₁₈H₁₇BrO₆

SMILES:

Brc1c(O)c(/C(/O)=C\C(=O)c2ccc(OC)cc2)c(OC)cc1OC

InChI:

InChI=1/C18H17BrO6/c1-23-11-6-4-10(5-7-11)12(20)8-13(21)16-14(24-2)9-15(25-3)17(19)18(16)22/h4-9,21-22H,1-3H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.846 kcal/mol

Physical Properties
Molecular Weight: 409.232 g/mol	logS: -4.51717	SlogP: 3.9623	Reactive groups: 1

Topological Properties
Globularity: 0.0952332	Sterimol/B1: 3.30458	Sterimol/B2: 4.80644	Sterimol/B3: 5.18808
Sterimol/B4: 5.19392	Sterimol/L: 17.5822

Surface and Volume Properties
Accessible surface: 612.5	Positive charged surface: 386.951	Negative charged surface: 225.55	Volume: 332.625
Hydrophobic surface: 516.618	Hydrophilic surface: 95.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs02396512
NCID-ZINC04715455