MMsINC Database Search


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MMsINC code: MMs02279275

Type: Neutral
Formula: C₅H₈BrNO₃

SMILES:

BrC(C(=O)NCC(O)=O)C

InChI:

InChI=1/C5H8BrNO3/c1-3(6)5(10)7-2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.533 kcal/mol

Physical Properties
Molecular Weight: 210.027 g/mol	logS: -1.17969	SlogP: 0.3905	Reactive groups: 0

Topological Properties
Globularity: 0.0798753	Sterimol/B1: 2.49445	Sterimol/B2: 3.04257	Sterimol/B3: 3.38631
Sterimol/B4: 4.78084	Sterimol/L: 11.6075

Surface and Volume Properties
Accessible surface: 354.801	Positive charged surface: 174.605	Negative charged surface: 180.196	Volume: 148.625
Hydrophobic surface: 101.768	Hydrophilic surface: 253.033

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

MMs02279276
NCID-ZINC01635536