MMsINC Database Search


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MMsINC code: MMs00674124

Type: Neutral
Formula: C₁₉H₁₃BrO₃

SMILES:

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

InChI:

InChI=1/C19H13BrO3/c1-2-11-7-19(21)23-18-9-17-15(8-14(11)18)16(10-22-17)12-3-5-13(20)6-4-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.092 kcal/mol

Physical Properties
Molecular Weight: 369.214 g/mol	logS: -8.57872	SlogP: 5.5747	Reactive groups: 0

Topological Properties
Globularity: 0.067175	Sterimol/B1: 2.06308	Sterimol/B2: 2.49518	Sterimol/B3: 4.48787
Sterimol/B4: 7.95207	Sterimol/L: 15.8656

Surface and Volume Properties
Accessible surface: 555.721	Positive charged surface: 244.637	Negative charged surface: 305.61	Volume: 305.75
Hydrophobic surface: 452.912	Hydrophilic surface: 102.809

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.