MMsINC Database Search


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MMsINC code: MMs03686857

Type: Neutral
Formula: C₈H₁₄N₂O₄

SMILES:

OC1(NC(=O)CCC(N)C(O)=O)CC1

InChI:

InChI=1/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6693 kcal/mol

Physical Properties
Molecular Weight: 202.21 g/mol	logS: 0.0602	SlogP: -1.2229	Reactive groups: 0

Topological Properties
Globularity: 0.0672551	Sterimol/B1: 2.45202	Sterimol/B2: 2.749	Sterimol/B3: 3.54834
Sterimol/B4: 4.85803	Sterimol/L: 13.3339

Surface and Volume Properties
Accessible surface: 423.648	Positive charged surface: 286.739	Negative charged surface: 136.909	Volume: 185.625
Hydrophobic surface: 151.207	Hydrophilic surface: 272.441

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.