MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00016127

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)=96.8931 kcal/mol

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

Topological Properties
Globularity: 0.0756195	Sterimol/B1: 2.88054	Sterimol/B2: 4.05733	Sterimol/B3: 4.48874
Sterimol/B4: 5.7647	Sterimol/L: 14.2553

Surface and Volume Properties
Accessible surface: 552.727	Positive charged surface: 303.619	Negative charged surface: 243.021	Volume: 300.25
Hydrophobic surface: 349.844	Hydrophilic surface: 202.883

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.