MMsINC Database Search


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MMsINC code: MMs00872076

Type: Neutral
Formula: C₁₉H₁₃BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C(C)=C(c1c2)C

InChI:

InChI=1/C19H13BrO3/c1-10-11(2)19(21)23-18-8-17-15(7-14(10)18)16(9-22-17)12-3-5-13(20)6-4-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.446 kcal/mol

Physical Properties
Molecular Weight: 369.214 g/mol	logS: -8.08045	SlogP: 5.5747	Reactive groups: 0

Topological Properties
Globularity: 0.0368028	Sterimol/B1: 2.85524	Sterimol/B2: 3.24126	Sterimol/B3: 3.31219
Sterimol/B4: 7.41383	Sterimol/L: 15.6614

Surface and Volume Properties
Accessible surface: 549.547	Positive charged surface: 239.362	Negative charged surface: 305.19	Volume: 305.875
Hydrophobic surface: 477.634	Hydrophilic surface: 71.913

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.