MMsINC Database Search


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MMsINC code: MMs03078347

Type: Neutral
Formula: C₅H₁₂N₂O₂

SMILES:

OC(=O)C(N)CC(N)C

InChI:

InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.838 kcal/mol

Physical Properties
Molecular Weight: 132.163 g/mol	logS: 0.50192	SlogP: -0.8644	Reactive groups: 0

Topological Properties
Globularity: 0.234797	Sterimol/B1: 2.51426	Sterimol/B2: 2.5652	Sterimol/B3: 4.06351
Sterimol/B4: 4.21918	Sterimol/L: 9.88342

Surface and Volume Properties
Accessible surface: 319.854	Positive charged surface: 226.724	Negative charged surface: 93.1308	Volume: 130.375
Hydrophobic surface: 101.332	Hydrophilic surface: 218.522

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03078348
PUBCHEM-ZINC03869236