MMsINC Database Search


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MMsINC code: MMs00383013

Type: Neutral
Formula: C₂₀H₁₅BrO₂

SMILES:

Brc1ccccc1-c1oc(cc1)\C=C\C(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H15BrO2/c1-14-6-8-15(9-7-14)19(22)12-10-16-11-13-20(23-16)17-4-2-3-5-18(17)21/h2-13H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0452 kcal/mol

Physical Properties
Molecular Weight: 367.242 g/mol	logS: -7.67457	SlogP: 5.91362	Reactive groups: 1

Topological Properties
Globularity: 0.02274	Sterimol/B1: 2.73499	Sterimol/B2: 3.34414	Sterimol/B3: 3.96276
Sterimol/B4: 7.66896	Sterimol/L: 17.048

Surface and Volume Properties
Accessible surface: 604.442	Positive charged surface: 280.173	Negative charged surface: 324.269	Volume: 322
Hydrophobic surface: 566.844	Hydrophilic surface: 37.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.