MMsINC Database Search


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MMsINC code: MMs03881020

Type: Neutral
Formula: C₁₄H₁₅BrClNO₆

SMILES:

Brc1cc2c([nH]cc2OC2OC(CO)C(O)C(O)C2O)cc1Cl

InChI:

InChI=1/C14H15BrClNO6/c15-6-1-5-8(2-7(6)16)17-3-9(5)22-14-13(21)12(20)11(19)10(4-18)23-14/h1-3,10-14,17-21H,4H2/t10-,11+,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5088 kcal/mol

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

Topological Properties
Globularity: 0.0783302	Sterimol/B1: 3.24962	Sterimol/B2: 3.38239	Sterimol/B3: 3.88134
Sterimol/B4: 6.73748	Sterimol/L: 15.4861

Surface and Volume Properties
Accessible surface: 569.05	Positive charged surface: 304.306	Negative charged surface: 258.658	Volume: 300.75
Hydrophobic surface: 354.993	Hydrophilic surface: 214.057

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.