MMsINC Database Search


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MMsINC code: MMs00853871

Type: Neutral
Formula: C₁₅H₁₁BrO₂

SMILES:

Brc1c2cc(O)ccc2oc1Cc1ccccc1

InChI:

InChI=1/C15H11BrO2/c16-15-12-9-11(17)6-7-13(12)18-14(15)8-10-4-2-1-3-5-10/h1-7,9,17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9603 kcal/mol

Physical Properties
Molecular Weight: 303.155 g/mol	logS: -5.5145	SlogP: 4.49167	Reactive groups: 0

Topological Properties
Globularity: 0.106776	Sterimol/B1: 2.27327	Sterimol/B2: 4.06552	Sterimol/B3: 5.22173
Sterimol/B4: 5.29468	Sterimol/L: 13.8084

Surface and Volume Properties
Accessible surface: 478.938	Positive charged surface: 231.283	Negative charged surface: 241.748	Volume: 248.25
Hydrophobic surface: 419.568	Hydrophilic surface: 59.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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.