MMsINC Database Search


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MMsINC code: MMs01861797

Type: Neutral
Formula: C₂₁H₁₅BrO₄

SMILES:

Brc1ccc(cc1)COc1cc2O\C(=C/c3oc(cc3)C)\C(=O)c2cc1

InChI:

InChI=1/C21H15BrO4/c1-13-2-7-17(25-13)11-20-21(23)18-9-8-16(10-19(18)26-20)24-12-14-3-5-15(22)6-4-14/h2-11H,12H2,1H3/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9969 kcal/mol

Physical Properties
Molecular Weight: 411.251 g/mol	logS: -7.52212	SlogP: 5.81212	Reactive groups: 1

Topological Properties
Globularity: 0.0281053	Sterimol/B1: 1.9983	Sterimol/B2: 3.61715	Sterimol/B3: 3.6195
Sterimol/B4: 9.04089	Sterimol/L: 19.8818

Surface and Volume Properties
Accessible surface: 657.397	Positive charged surface: 320.366	Negative charged surface: 337.031	Volume: 345.375
Hydrophobic surface: 600.389	Hydrophilic surface: 57.008

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.