MMsINC Database Search


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MMsINC code: MMs01980480

Type: Neutral
Formula: C₁₆H₁₁BrO₅

SMILES:

Brc1cc(cc(OC)c1O)\C=C/1\Oc2c(ccc(O)c2)C\1=O

InChI:

InChI=1/C16H11BrO5/c1-21-13-5-8(4-11(17)16(13)20)6-14-15(19)10-3-2-9(18)7-12(10)22-14/h2-7,18,20H,1H3/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.748 kcal/mol

Physical Properties
Molecular Weight: 363.163 g/mol	logS: -4.96536	SlogP: 3.4851	Reactive groups: 1

Topological Properties
Globularity: 0.038555	Sterimol/B1: 2.01656	Sterimol/B2: 2.2328	Sterimol/B3: 3.88905
Sterimol/B4: 7.73962	Sterimol/L: 16.0459

Surface and Volume Properties
Accessible surface: 540.51	Positive charged surface: 300.535	Negative charged surface: 239.975	Volume: 279.625
Hydrophobic surface: 416.866	Hydrophilic surface: 123.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.