MMsINC Database Search


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MMsINC code: MMs00579968

Type: Neutral
Formula: C₁₄H₁₁BrO₇

SMILES:

Brc1c2c(C(=O)C(O)=CC(=C2)C(OC)=O)c(O)c(O)c1OC

InChI:

InChI=1/C14H11BrO7/c1-21-13-9(15)6-3-5(14(20)22-2)4-7(16)10(17)8(6)11(18)12(13)19/h3-4,18-19H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.115 kcal/mol

Physical Properties
Molecular Weight: 371.139 g/mol	logS: -3.33254	SlogP: 2.0635	Reactive groups: 1

Topological Properties
Globularity: 0.0227133	Sterimol/B1: 2.12944	Sterimol/B2: 2.83277	Sterimol/B3: 3.38509
Sterimol/B4: 7.58097	Sterimol/L: 14.5512

Surface and Volume Properties
Accessible surface: 507.929	Positive charged surface: 323.119	Negative charged surface: 184.81	Volume: 273.375
Hydrophobic surface: 312.311	Hydrophilic surface: 195.618

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.