MMsINC Database Search


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MMsINC code: MMs01751023

Type: Neutral
Formula: C₁₇H₁₃BrO₃

SMILES:

Brc1cc(ccc1)\C=C\1/Oc2c(ccc(OCC)c2)C/1=O

InChI:

InChI=1/C17H13BrO3/c1-2-20-13-6-7-14-15(10-13)21-16(17(14)19)9-11-4-3-5-12(18)8-11/h3-10H,2H2,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8445 kcal/mol

Physical Properties
Molecular Weight: 345.192 g/mol	logS: -6.01647	SlogP: 4.464	Reactive groups: 1

Topological Properties
Globularity: 0.0202264	Sterimol/B1: 2.87881	Sterimol/B2: 3.68877	Sterimol/B3: 4.00278
Sterimol/B4: 4.03334	Sterimol/L: 18.7633

Surface and Volume Properties
Accessible surface: 547.829	Positive charged surface: 279.055	Negative charged surface: 268.774	Volume: 286.75
Hydrophobic surface: 492.816	Hydrophilic surface: 55.013

Pharmacophoric Properties
Hydrogen bond donors: 0	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.