MMsINC Database Search


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MMsINC code: MMs01965322

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1cc(ccc1)\C=C/1\Oc2c(C\1=O)c(cc(O)c2)C

InChI:

InChI=1/C16H11BrO3/c1-9-5-12(18)8-13-15(9)16(19)14(20-13)7-10-3-2-4-11(17)6-10/h2-8,18H,1H3/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3481 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.75085	SlogP: 4.07932	Reactive groups: 1

Topological Properties
Globularity: 0.005867	Sterimol/B1: 2.32617	Sterimol/B2: 2.5104	Sterimol/B3: 2.66238
Sterimol/B4: 6.64423	Sterimol/L: 15.6716

Surface and Volume Properties
Accessible surface: 510.449	Positive charged surface: 237.365	Negative charged surface: 273.083	Volume: 267.5
Hydrophobic surface: 421.888	Hydrophilic surface: 88.561

Pharmacophoric Properties
Hydrogen bond donors: 1	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.