MMsINC Database Search


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MMsINC code: MMs03537972

Type: Neutral
Formula: C₉H₁₀BrNO₃

SMILES:

Brc1cc(ccc1O)CC(N)C(O)=O

InChI:

InChI=1/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.551 kcal/mol

Physical Properties
Molecular Weight: 260.087 g/mol	logS: -1.83555	SlogP: 1.10907	Reactive groups: 0

Topological Properties
Globularity: 0.0701672	Sterimol/B1: 2.41133	Sterimol/B2: 3.02088	Sterimol/B3: 3.09325
Sterimol/B4: 6.16403	Sterimol/L: 12.4715

Surface and Volume Properties
Accessible surface: 414.376	Positive charged surface: 208.5	Negative charged surface: 205.876	Volume: 196.5
Hydrophobic surface: 229.574	Hydrophilic surface: 184.802

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