MMsINC Database Search


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MMsINC code: MMs02912877

Type: Neutral
Formula: C₁₁H₁₂BrNO₃

SMILES:

Brc1ccc(cc1)CC(=O)NCC(OC)=O

InChI:

InChI=1/C11H12BrNO3/c1-16-11(15)7-13-10(14)6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1564 kcal/mol

Physical Properties
Molecular Weight: 286.125 g/mol	logS: -3.09104	SlogP: 1.28077	Reactive groups: 1

Topological Properties
Globularity: 0.051211	Sterimol/B1: 3.23299	Sterimol/B2: 3.50811	Sterimol/B3: 3.61954
Sterimol/B4: 3.6201	Sterimol/L: 17.1863

Surface and Volume Properties
Accessible surface: 482.43	Positive charged surface: 276.957	Negative charged surface: 205.473	Volume: 230.375
Hydrophobic surface: 389.146	Hydrophilic surface: 93.284

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

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.