MMsINC Database Search


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MMsINC code: MMs03039557

Type: Neutral
Formula: C₁₁H₁₃Br₂NO₃

SMILES:

Brc1cc(Br)cc(C(N)C(OCC)=O)c1OC

InChI:

InChI=1/C11H13Br2NO3/c1-3-17-11(15)9(14)7-4-6(12)5-8(13)10(7)16-2/h4-5,9H,3,14H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4738 kcal/mol

Physical Properties
Molecular Weight: 367.037 g/mol	logS: -4.01634	SlogP: 2.8786	Reactive groups: 0

Topological Properties
Globularity: 0.220192	Sterimol/B1: 2.22438	Sterimol/B2: 4.46588	Sterimol/B3: 5.6811
Sterimol/B4: 6.5894	Sterimol/L: 13.6544

Surface and Volume Properties
Accessible surface: 505.878	Positive charged surface: 246.84	Negative charged surface: 259.038	Volume: 260
Hydrophobic surface: 394.398	Hydrophilic surface: 111.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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.