MMsINC Database Search


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MMsINC code: MMs00102810

Type: Neutral
Formula: C₁₆H₁₁BrO₂

SMILES:

Brc1ccc(cc1)C=1Oc2c(ccc(c2)C)C(=O)C=1

InChI:

InChI=1/C16H11BrO2/c1-10-2-7-13-14(18)9-15(19-16(13)8-10)11-3-5-12(17)6-4-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3637 kcal/mol

Physical Properties
Molecular Weight: 315.166 g/mol	logS: -6.1128	SlogP: 4.37372	Reactive groups: 1

Topological Properties
Globularity: 0.00409972	Sterimol/B1: 2.16324	Sterimol/B2: 2.5126	Sterimol/B3: 2.66313
Sterimol/B4: 6.92948	Sterimol/L: 16.0373

Surface and Volume Properties
Accessible surface: 497.263	Positive charged surface: 215.519	Negative charged surface: 281.744	Volume: 261
Hydrophobic surface: 453.253	Hydrophilic surface: 44.01

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.