MMsINC Database Search


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MMsINC code: MMs03098712

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0641 kcal/mol

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

Topological Properties
Globularity: 0.167722	Sterimol/B1: 2.58729	Sterimol/B2: 3.05884	Sterimol/B3: 3.31117
Sterimol/B4: 4.3089	Sterimol/L: 10.0899

Surface and Volume Properties
Accessible surface: 313.072	Positive charged surface: 152.325	Negative charged surface: 160.747	Volume: 130.375
Hydrophobic surface: 73.6616	Hydrophilic surface: 239.4104

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.