MMsINC Database Search


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MMsINC code: MMs00483686

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C7H14N2O3/c1-3-5(7(11)12)9-6(10)4(2)8/h4-5H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0964 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: -0.3065	SlogP: -0.687	Reactive groups: 0

Topological Properties
Globularity: 0.094781	Sterimol/B1: 2.29068	Sterimol/B2: 2.83186	Sterimol/B3: 3.00697
Sterimol/B4: 6.43711	Sterimol/L: 10.7248

Surface and Volume Properties
Accessible surface: 372.744	Positive charged surface: 256.141	Negative charged surface: 116.603	Volume: 166.75
Hydrophobic surface: 159.278	Hydrophilic surface: 213.466

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: no related molecules available.