MMsINC Database Search


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MMsINC code: MMs01290144

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

Brc1cc2OCC(Oc2cc1)(O)C

InChI:

InChI=1/C9H9BrO3/c1-9(11)5-12-8-4-6(10)2-3-7(8)13-9/h2-4,11H,5H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3854 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.9055	SlogP: 1.9288	Reactive groups: 0

Topological Properties
Globularity: 0.0843104	Sterimol/B1: 2.62503	Sterimol/B2: 3.476	Sterimol/B3: 3.70858
Sterimol/B4: 4.26449	Sterimol/L: 12.526

Surface and Volume Properties
Accessible surface: 387.234	Positive charged surface: 194.836	Negative charged surface: 192.398	Volume: 182.625
Hydrophobic surface: 308.757	Hydrophilic surface: 78.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.