MMsINC Database Search


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MMsINC code: MMs00768750

Type: Neutral
Formula: C₁₈H₁₄BrNO

SMILES:

Brc1ccc(cc1)\C=C\c1nc2c(cc1)cccc2OC

InChI:

InChI=1/C18H14BrNO/c1-21-17-4-2-3-14-8-12-16(20-18(14)17)11-7-13-5-9-15(19)10-6-13/h2-12H,1H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9495 kcal/mol

Physical Properties
Molecular Weight: 340.22 g/mol	logS: -5.51439	SlogP: 5.1763	Reactive groups: 0

Topological Properties
Globularity: 0.00289344	Sterimol/B1: 2.37201	Sterimol/B2: 2.3771	Sterimol/B3: 2.40477
Sterimol/B4: 8.41495	Sterimol/L: 17.7088

Surface and Volume Properties
Accessible surface: 564.251	Positive charged surface: 282.23	Negative charged surface: 276.057	Volume: 296.875
Hydrophobic surface: 537.802	Hydrophilic surface: 26.449

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.