MMsINC Database Search


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MMsINC code: MMs00018298

Type: Neutral
Formula: C₁₄H₁₆BrNO₆

SMILES:

Brc1cc2c([nH]cc2OC2OC(CO)C(O)C(O)C2O)cc1

InChI:

InChI=1/C14H16BrNO6/c15-6-1-2-8-7(3-6)9(4-16-8)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11+,12+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3358 kcal/mol

Physical Properties
Molecular Weight: 374.187 g/mol	logS: -2.1776	SlogP: 0.1091	Reactive groups: 0

Topological Properties
Globularity: 0.0742272	Sterimol/B1: 3.47693	Sterimol/B2: 3.48585	Sterimol/B3: 4.67512
Sterimol/B4: 5.53296	Sterimol/L: 14.2535

Surface and Volume Properties
Accessible surface: 544.554	Positive charged surface: 313.048	Negative charged surface: 225.695	Volume: 287.125
Hydrophobic surface: 335.07	Hydrophilic surface: 209.484

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.