MMsINC Database Search


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MMsINC code: MMs01761336

Type: Neutral
Formula: C₁₇H₁₁BrO₅

SMILES:

Brc1cc(c2OCOCc2c1)\C=C\1/Oc2c(ccc(O)c2)C/1=O

InChI:

InChI=1/C17H11BrO5/c18-11-3-9(17-10(4-11)7-21-8-22-17)5-15-16(20)13-2-1-12(19)6-14(13)23-15/h1-6,19H,7-8H2/b15-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.585 kcal/mol

Physical Properties
Molecular Weight: 375.174 g/mol	logS: -5.29785	SlogP: 3.9038	Reactive groups: 1

Topological Properties
Globularity: 0.0473167	Sterimol/B1: 2.39404	Sterimol/B2: 3.95914	Sterimol/B3: 5.48551
Sterimol/B4: 5.58253	Sterimol/L: 15.8626

Surface and Volume Properties
Accessible surface: 541.234	Positive charged surface: 294.921	Negative charged surface: 246.313	Volume: 289.25
Hydrophobic surface: 412.997	Hydrophilic surface: 128.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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.