MMsINC Database Search


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MMsINC code: MMs00599250

Type: Neutral
Formula: C₁₁H₇BrO₅

SMILES:

BrC=1C(Oc2c(cccc2)C=1OC(OC)=O)=O

InChI:

InChI=1/C11H7BrO5/c1-15-11(14)17-9-6-4-2-3-5-7(6)16-10(13)8(9)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4475 kcal/mol

Physical Properties
Molecular Weight: 299.076 g/mol	logS: -4.38909	SlogP: 2.561	Reactive groups: 0

Topological Properties
Globularity: 0.0471611	Sterimol/B1: 2.36263	Sterimol/B2: 3.12453	Sterimol/B3: 4.20597
Sterimol/B4: 6.72452	Sterimol/L: 12.2294

Surface and Volume Properties
Accessible surface: 434.044	Positive charged surface: 211.968	Negative charged surface: 222.076	Volume: 216
Hydrophobic surface: 336.088	Hydrophilic surface: 97.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.