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MMsINC code: MMs02575757

Type: Neutral
Formula: C₁₈H₁₃BrO₆

SMILES:

Brc1cc(ccc1OC)C=1Oc2c(cccc2)C(=O)C=1OCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7715 kcal/mol

Physical Properties
Molecular Weight: 405.2 g/mol	logS: -5.77151	SlogP: 3.5028	Reactive groups: 1

Topological Properties
Globularity: 0.0665067	Sterimol/B1: 2.68413	Sterimol/B2: 2.68938	Sterimol/B3: 5.3703
Sterimol/B4: 8.65434	Sterimol/L: 16.1221

Surface and Volume Properties
Accessible surface: 582.916	Positive charged surface: 315.021	Negative charged surface: 267.895	Volume: 321.75
Hydrophobic surface: 453.115	Hydrophilic surface: 129.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02575758
OTAVA-ZINC01978509