MMsINC Database Search


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MMsINC code: MMs00446372

Type: Neutral
Formula: C₉H₅BrO₃

SMILES:

BrC=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C9H5BrO3/c10-7-8(11)5-3-1-2-4-6(5)13-9(7)12/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6977 kcal/mol

Physical Properties
Molecular Weight: 241.04 g/mol	logS: -3.60416	SlogP: 2.336	Reactive groups: 0

Topological Properties
Globularity: 1.98618e-07	Sterimol/B1: 2.164	Sterimol/B2: 2.168	Sterimol/B3: 2.92216
Sterimol/B4: 5.17131	Sterimol/L: 11.5476

Surface and Volume Properties
Accessible surface: 358.085	Positive charged surface: 143.21	Negative charged surface: 214.874	Volume: 169
Hydrophobic surface: 268.211	Hydrophilic surface: 89.874

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.