MMsINC Database Search


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MMsINC code: MMs01332163

Type: Neutral
Formula: C₁₉H₁₁BrO₃

SMILES:

Brc1ccccc1C(Oc1cc2c3c(oc2cc1)cccc3)=O

InChI:

InChI=1/C19H11BrO3/c20-16-7-3-1-6-14(16)19(21)22-12-9-10-18-15(11-12)13-5-2-4-8-17(13)23-18/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4235 kcal/mol

Physical Properties
Molecular Weight: 367.198 g/mol	logS: -7.88134	SlogP: 5.5677	Reactive groups: 0

Topological Properties
Globularity: 0.0457545	Sterimol/B1: 2.52475	Sterimol/B2: 3.15351	Sterimol/B3: 5.26748
Sterimol/B4: 7.47574	Sterimol/L: 17.0495

Surface and Volume Properties
Accessible surface: 556.124	Positive charged surface: 256.218	Negative charged surface: 288.981	Volume: 299.25
Hydrophobic surface: 527.416	Hydrophilic surface: 28.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.