MMsINC Database Search


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MMsINC code: MMs02989437

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

OCCNC(=O)C(=O)NCCC

InChI:

InChI=1/C7H14N2O3/c1-2-3-8-6(11)7(12)9-4-5-10/h10H,2-5H2,1H3,(H,8,11)(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5355 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: -0.26212	SlogP: -1.3789	Reactive groups: 0

Topological Properties
Globularity: 0.0263644	Sterimol/B1: 2.63852	Sterimol/B2: 2.65039	Sterimol/B3: 2.84524
Sterimol/B4: 3.84482	Sterimol/L: 14.5629

Surface and Volume Properties
Accessible surface: 405.636	Positive charged surface: 307.915	Negative charged surface: 97.7211	Volume: 169.875
Hydrophobic surface: 228.26	Hydrophilic surface: 177.376

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.