MMsINC Database Search


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MMsINC code: MMs00665168

Type: Neutral
Formula: C₂₀H₁₃BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C3=C(CCC3)c1c2

InChI:

InChI=1/C20H13BrO3/c21-12-6-4-11(5-7-12)17-10-23-18-9-19-15(8-16(17)18)13-2-1-3-14(13)20(22)24-19/h4-10H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8602 kcal/mol

Physical Properties
Molecular Weight: 381.225 g/mol	logS: -8.49363	SlogP: 5.7188	Reactive groups: 0

Topological Properties
Globularity: 0.0422551	Sterimol/B1: 2.23227	Sterimol/B2: 4.01597	Sterimol/B3: 5.4054
Sterimol/B4: 5.79235	Sterimol/L: 15.2856

Surface and Volume Properties
Accessible surface: 566.706	Positive charged surface: 267.499	Negative charged surface: 294.074	Volume: 313
Hydrophobic surface: 490.637	Hydrophilic surface: 76.069

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: 0

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Ions/Tautomers related molecules: no related molecules available.