MMsINC Database Search


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MMsINC code: MMs01531280

Type: Neutral
Formula: C₁₈H₁₆BrNO₂

SMILES:

Brc1ccc(-n2c3c(cc(OC)cc3)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C18H16BrNO2/c1-11-18(12(2)21)16-10-15(22-3)8-9-17(16)20(11)14-6-4-13(19)5-7-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2407 kcal/mol

Physical Properties
Molecular Weight: 358.235 g/mol	logS: -5.15908	SlogP: 4.91262	Reactive groups: 0

Topological Properties
Globularity: 0.0840789	Sterimol/B1: 3.01608	Sterimol/B2: 3.89666	Sterimol/B3: 3.94107
Sterimol/B4: 7.58005	Sterimol/L: 15.6108

Surface and Volume Properties
Accessible surface: 566.349	Positive charged surface: 288.506	Negative charged surface: 272.848	Volume: 308.125
Hydrophobic surface: 517.398	Hydrophilic surface: 48.951

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.