MMsINC Database Search


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MMsINC code: MMs01874685

Type: Ionized
Formula: C₁₈H₁₂BrO₆-

SMILES:

Brc1ccc(OC=2C(=O)c3c(OC=2C)cc(OCC(=O)[O-])cc3)cc1

InChI:

InChI=1/C18H13BrO6/c1-10-18(25-12-4-2-11(19)3-5-12)17(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3557 kcal/mol

Physical Properties
Molecular Weight: 404.192 g/mol	logS: -6.00375	SlogP: 2.4634	Reactive groups: 1

Topological Properties
Globularity: 0.0623499	Sterimol/B1: 2.28294	Sterimol/B2: 3.73458	Sterimol/B3: 4.00257
Sterimol/B4: 8.53898	Sterimol/L: 18.3871

Surface and Volume Properties
Accessible surface: 603.098	Positive charged surface: 271.98	Negative charged surface: 331.118	Volume: 319.125
Hydrophobic surface: 470.985	Hydrophilic surface: 132.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01874684
IBS-ZINC04025269