MMsINC Database Search


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MMsINC code: MMs03467329

Type: Neutral
Formula: C₁₇H₁₃BrO₃

SMILES:

Brc1ccccc1\C=C/1\Oc2c(ccc(OCC)c2)C\1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0259 kcal/mol

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

Topological Properties
Globularity: 0.00778538	Sterimol/B1: 2.49625	Sterimol/B2: 2.53741	Sterimol/B3: 3.03586
Sterimol/B4: 6.90054	Sterimol/L: 17.1598

Surface and Volume Properties
Accessible surface: 551.627	Positive charged surface: 276.71	Negative charged surface: 274.917	Volume: 286.875
Hydrophobic surface: 475.277	Hydrophilic surface: 76.35

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.