MMsINC Database Search


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MMsINC code: MMs00859610

Type: Neutral
Formula: C₂₀H₁₅BrO₅

SMILES:

Brc1ccc(OCC(Oc2cc3OC(=O)C4=C(CCC4)c3cc2)=O)cc1

InChI:

InChI=1/C20H15BrO5/c21-12-4-6-13(7-5-12)24-11-19(22)25-14-8-9-16-15-2-1-3-17(15)20(23)26-18(16)10-14/h4-10H,1-3,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.766 kcal/mol

Physical Properties
Molecular Weight: 415.239 g/mol	logS: -6.8128	SlogP: 4.29	Reactive groups: 0

Topological Properties
Globularity: 0.0361615	Sterimol/B1: 2.20945	Sterimol/B2: 2.73691	Sterimol/B3: 4.72523
Sterimol/B4: 5.69235	Sterimol/L: 21.2008

Surface and Volume Properties
Accessible surface: 624.737	Positive charged surface: 318.186	Negative charged surface: 306.55	Volume: 336.875
Hydrophobic surface: 518.843	Hydrophilic surface: 105.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.