MMsINC Database Search


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MMsINC code: MMs00617495

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C(=O)c1c2cc(O)ccc2oc1C

InChI:

InChI=1/C16H11BrO3/c1-9-15(13-8-12(18)6-7-14(13)20-9)16(19)10-2-4-11(17)5-3-10/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5082 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.94485	SlogP: 4.44032	Reactive groups: 0

Topological Properties
Globularity: 0.156639	Sterimol/B1: 2.38698	Sterimol/B2: 4.09505	Sterimol/B3: 4.26881
Sterimol/B4: 8.2205	Sterimol/L: 14.0688

Surface and Volume Properties
Accessible surface: 509.899	Positive charged surface: 219.895	Negative charged surface: 287.949	Volume: 269.5
Hydrophobic surface: 418.561	Hydrophilic surface: 91.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.