MMsINC Database Search


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MMsINC code: MMs00019063

Type: Neutral
Formula: C₁₄H₁₅BrClNO₆

SMILES:

Brc1ccc2[nH]cc(OC3OC(CO)C(O)C(O)C3O)c2c1Cl

InChI:

InChI=1/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2483 kcal/mol

Physical Properties
Molecular Weight: 408.632 g/mol	logS: -2.91189	SlogP: 0.7625	Reactive groups: 0

Topological Properties
Globularity: 0.200238	Sterimol/B1: 3.8029	Sterimol/B2: 4.93501	Sterimol/B3: 5.00155
Sterimol/B4: 5.24914	Sterimol/L: 13.177

Surface and Volume Properties
Accessible surface: 547.068	Positive charged surface: 302.329	Negative charged surface: 239.454	Volume: 302.375
Hydrophobic surface: 330.994	Hydrophilic surface: 216.074

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.