MMsINC Database Search


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MMsINC code: MMs03200176

Type: Neutral
Formula: C₁₉H₁₃BrO₂

SMILES:

Brc1ccc(cc1)\C=C\C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C19H13BrO2/c20-15-9-5-13(6-10-15)7-12-18(21)17-11-8-14-3-1-2-4-16(14)19(17)22/h1-12,22H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9311 kcal/mol

Physical Properties
Molecular Weight: 353.215 g/mol	logS: -6.56983	SlogP: 5.204	Reactive groups: 1

Topological Properties
Globularity: 0.00102647	Sterimol/B1: 2.15297	Sterimol/B2: 2.23234	Sterimol/B3: 3.23224
Sterimol/B4: 5.32891	Sterimol/L: 18.4591

Surface and Volume Properties
Accessible surface: 564.52	Positive charged surface: 230.889	Negative charged surface: 322.56	Volume: 299.5
Hydrophobic surface: 497.608	Hydrophilic surface: 66.912

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.