MMsINC Database Search


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MMsINC code: MMs00482574

Type: Neutral
Formula: C₆H₁₀N₂O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)C

InChI:

InChI=1/C6H10N2O4/c1-4(9)7-2-5(10)8-3-6(11)12/h2-3H2,1H3,(H,7,9)(H,8,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3278 kcal/mol

Physical Properties
Molecular Weight: 174.156 g/mol	logS: 0.06112	SlogP: -1.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0192474	Sterimol/B1: 2.37525	Sterimol/B2: 2.37541	Sterimol/B3: 2.856
Sterimol/B4: 3.77815	Sterimol/L: 14.1944

Surface and Volume Properties
Accessible surface: 371.97	Positive charged surface: 241.184	Negative charged surface: 130.786	Volume: 153.25
Hydrophobic surface: 154.51	Hydrophilic surface: 217.46

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

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

MMs00482575
BACHEM-ZINC01721185