MMsINC Database Search


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MMsINC code: MMs00016673

Type: Neutral
Formula: C₄H₈BrNO₂

SMILES:

BrCCC(N)C(O)=O

InChI:

InChI=1/C4H8BrNO2/c5-2-1-3(6)4(7)8/h3H,1-2,6H2,(H,7,8)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1989 kcal/mol

Physical Properties
Molecular Weight: 182.017 g/mol	logS: -0.57304	SlogP: 0.1833	Reactive groups: 1

Topological Properties
Globularity: 0.17008	Sterimol/B1: 2.55517	Sterimol/B2: 2.78174	Sterimol/B3: 3.26479
Sterimol/B4: 4.23766	Sterimol/L: 10.0912

Surface and Volume Properties
Accessible surface: 315.429	Positive charged surface: 161.059	Negative charged surface: 154.37	Volume: 130.25
Hydrophobic surface: 77.0646	Hydrophilic surface: 238.3644

Pharmacophoric Properties
Hydrogen bond donors: 3	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.