MMsINC Database Search


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MMsINC code: MMs00014941

Type: Neutral
Formula: C₁₄H₁₅BrClNO₅

SMILES:

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

InChI:

InChI=1/C14H15BrClNO5/c1-5-11(18)12(19)13(20)14(21-5)22-8-4-17-7-3-2-6(15)10(16)9(7)8/h2-5,11-14,17-20H,1H3/t5-,11+,12+,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2937 kcal/mol

Physical Properties
Molecular Weight: 392.633 g/mol	logS: -3.44164	SlogP: 1.7901	Reactive groups: 0

Topological Properties
Globularity: 0.0782607	Sterimol/B1: 2.25262	Sterimol/B2: 2.92686	Sterimol/B3: 3.96775
Sterimol/B4: 7.12866	Sterimol/L: 14.2517

Surface and Volume Properties
Accessible surface: 544.111	Positive charged surface: 275.971	Negative charged surface: 261.919	Volume: 296
Hydrophobic surface: 360.39	Hydrophilic surface: 183.721

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.