MMsINC Database Search


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MMsINC code: MMs02713772

Type: Neutral
Formula: C₁₅H₁₁BrO₄

SMILES:

Brc1cc(ccc1OC(=O)c1cc(OC)ccc1)C=O

InChI:

InChI=1/C15H11BrO4/c1-19-12-4-2-3-11(8-12)15(18)20-14-6-5-10(9-17)7-13(14)16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8403 kcal/mol

Physical Properties
Molecular Weight: 335.153 g/mol	logS: -4.64582	SlogP: 3.4894	Reactive groups: 1

Topological Properties
Globularity: 0.0568346	Sterimol/B1: 2.37248	Sterimol/B2: 3.60983	Sterimol/B3: 4.97561
Sterimol/B4: 5.45808	Sterimol/L: 16.7248

Surface and Volume Properties
Accessible surface: 518.154	Positive charged surface: 275.391	Negative charged surface: 242.763	Volume: 267.625
Hydrophobic surface: 418.974	Hydrophilic surface: 99.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.