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MMsINC code: MMs00017571

Type: Neutral
Formula: C₁₄H₁₃BrClNO₇

SMILES:

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

InChI:

InChI=1/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3825 kcal/mol

Physical Properties
Molecular Weight: 422.615 g/mol	logS: -3.11027	SlogP: 0.8548	Reactive groups: 0

Topological Properties
Globularity: 0.0608759	Sterimol/B1: 2.6923	Sterimol/B2: 3.73654	Sterimol/B3: 4.10781
Sterimol/B4: 5.8853	Sterimol/L: 14.9455

Surface and Volume Properties
Accessible surface: 555.561	Positive charged surface: 267.135	Negative charged surface: 282.339	Volume: 301.5
Hydrophobic surface: 307.833	Hydrophilic surface: 247.728

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs00017572
ACROSORGANICS-ZINC04262488