MMsINC Database Search


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MMsINC code: MMs02434968

Type: Neutral
Formula: C₉H₆Br₂O₃

SMILES:

Brc1c2CCC(Oc2cc(Br)c1O)=O

InChI:

InChI=1/C9H6Br2O3/c10-5-3-6-4(8(11)9(5)13)1-2-7(12)14-6/h3,13H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1085 kcal/mol

Physical Properties
Molecular Weight: 321.952 g/mol	logS: -4.0274	SlogP: 2.76877	Reactive groups: 0

Topological Properties
Globularity: 0.0513072	Sterimol/B1: 2.56409	Sterimol/B2: 2.82929	Sterimol/B3: 2.84893
Sterimol/B4: 6.81833	Sterimol/L: 11.1661

Surface and Volume Properties
Accessible surface: 399.173	Positive charged surface: 144.487	Negative charged surface: 254.685	Volume: 199.5
Hydrophobic surface: 301.086	Hydrophilic surface: 98.087

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.