MMsINC Database Search


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MMsINC code: MMs00031887

Type: Neutral
Formula: C₁₀H₁₆N₂O₄

SMILES:

O1C2C(OCC2O)C(NC(=O)NCC=C)C1

InChI:

InChI=1/C10H16N2O4/c1-2-3-11-10(14)12-6-4-15-9-7(13)5-16-8(6)9/h2,6-9,13H,1,3-5H2,(H2,11,12,14)/t6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.953 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -0.48098	SlogP: -1.0013	Reactive groups: 1

Topological Properties
Globularity: 0.060057	Sterimol/B1: 3.04045	Sterimol/B2: 3.38394	Sterimol/B3: 3.5062
Sterimol/B4: 3.71857	Sterimol/L: 15.9478

Surface and Volume Properties
Accessible surface: 456.394	Positive charged surface: 341.912	Negative charged surface: 114.482	Volume: 212.875
Hydrophobic surface: 252.176	Hydrophilic surface: 204.218

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.