MMsINC Database Search


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MMsINC code: MMs02711677

Type: Neutral
Formula: C₁₂H₁₃Br₂NO₃

SMILES:

Brc1cc(Br)cc(C(=O)NCC2OCCC2)c1O

InChI:

InChI=1/C12H13Br2NO3/c13-7-4-9(11(16)10(14)5-7)12(17)15-6-8-2-1-3-18-8/h4-5,8,16H,1-3,6H2,(H,15,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7548 kcal/mol

Physical Properties
Molecular Weight: 379.048 g/mol	logS: -4.04486	SlogP: 2.826	Reactive groups: 0

Topological Properties
Globularity: 0.0302837	Sterimol/B1: 2.79748	Sterimol/B2: 3.25205	Sterimol/B3: 4.70988
Sterimol/B4: 5.24011	Sterimol/L: 15.6736

Surface and Volume Properties
Accessible surface: 525.97	Positive charged surface: 258.875	Negative charged surface: 267.095	Volume: 269
Hydrophobic surface: 444.475	Hydrophilic surface: 81.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.