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AURORAFEINCHEMIE-ZINC01708047

MMsINC code: MMs00448840

Type: Neutral
Formula: C₈H₇BrO₃

SMILES:

Brc1cccc(C(O)=O)c1OC

InChI:

InChI=1/C8H7BrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.521 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 231.045 g/mol	logS: -2.49505	SlogP: 2.1559	Reactive groups: 0

Topological Properties
Globularity: 0.0572076	Sterimol/B1: 2.14884	Sterimol/B2: 3.19711	Sterimol/B3: 4.06411
Sterimol/B4: 6.36206	Sterimol/L: 9.55608

Surface and Volume Properties
Accessible surface: 356.006	Positive charged surface: 184.168	Negative charged surface: 171.838	Volume: 168.625
Hydrophobic surface: 265.415	Hydrophilic surface: 90.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00448841
AURORAFEINCHEMIE-ZINC01708047