MMsINC Database Search


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MMsINC code: MMs00724464

Type: Neutral
Formula: C₁₈H₁₅BrO₃

SMILES:

Brc1ccccc1COc1c2c(OC(=O)C=C2C)cc(c1)C

InChI:

InChI=1/C18H15BrO3/c1-11-7-15(21-10-13-5-3-4-6-14(13)19)18-12(2)9-17(20)22-16(18)8-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1067 kcal/mol

Physical Properties
Molecular Weight: 359.219 g/mol	logS: -6.48399	SlogP: 4.92522	Reactive groups: 0

Topological Properties
Globularity: 0.0129271	Sterimol/B1: 2.11413	Sterimol/B2: 2.28017	Sterimol/B3: 2.66909
Sterimol/B4: 8.98236	Sterimol/L: 14.2494

Surface and Volume Properties
Accessible surface: 532.494	Positive charged surface: 253.23	Negative charged surface: 279.265	Volume: 300.25
Hydrophobic surface: 463.984	Hydrophilic surface: 68.51

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.