MMsINC Database Search


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MMsINC code: MMs00485039

Type: Neutral
Formula: C₈H₁₄N₂O₄

SMILES:

OC(=O)C(NC(=O)C1NCCC1)CO

InChI:

InChI=1/C8H14N2O4/c11-4-6(8(13)14)10-7(12)5-2-1-3-9-5/h5-6,9,11H,1-4H2,(H,10,12)(H,13,14)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3591 kcal/mol

Physical Properties
Molecular Weight: 202.21 g/mol	logS: 0.12427	SlogP: -1.6999	Reactive groups: 0

Topological Properties
Globularity: 0.114112	Sterimol/B1: 2.96267	Sterimol/B2: 3.2154	Sterimol/B3: 3.98416
Sterimol/B4: 4.45372	Sterimol/L: 11.7749

Surface and Volume Properties
Accessible surface: 405.989	Positive charged surface: 308.366	Negative charged surface: 97.6233	Volume: 182.875
Hydrophobic surface: 212.771	Hydrophilic surface: 193.218

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.