MMsINC Database Search


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MMsINC code: MMs01926651

Type: Neutral
Formula: C₁₉H₁₅BrO₅

SMILES:

Brc1ccc(cc1)\C=C/1\Oc2c(ccc(OC(C(OC)=O)C)c2)C\1=O

InChI:

InChI=1/C19H15BrO5/c1-11(19(22)23-2)24-14-7-8-15-16(10-14)25-17(18(15)21)9-12-3-5-13(20)6-4-12/h3-11H,1-2H3/b17-9-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.397 kcal/mol

Physical Properties
Molecular Weight: 403.228 g/mol	logS: -6.42464	SlogP: 4.0056	Reactive groups: 1

Topological Properties
Globularity: 0.0242357	Sterimol/B1: 2.22567	Sterimol/B2: 4.7874	Sterimol/B3: 4.81895
Sterimol/B4: 6.49539	Sterimol/L: 19.3446

Surface and Volume Properties
Accessible surface: 629.362	Positive charged surface: 328.315	Negative charged surface: 301.047	Volume: 331.125
Hydrophobic surface: 519.001	Hydrophilic surface: 110.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.