MMsINC Database Search


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MMsINC code: MMs03033467

Type: Neutral
Formula: C₁₀H₁₆N₂O₄

SMILES:

O=C1NC(=O)N(C=C1C)CCC(O)CCO

InChI:

InChI=1/C10H16N2O4/c1-7-6-12(10(16)11-9(7)15)4-2-8(14)3-5-13/h6,8,13-14H,2-5H2,1H3,(H,11,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.54099 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -0.32247	SlogP: -0.4246	Reactive groups: 0

Topological Properties
Globularity: 0.0565898	Sterimol/B1: 2.3612	Sterimol/B2: 2.85698	Sterimol/B3: 3.33797
Sterimol/B4: 6.24583	Sterimol/L: 14.6434

Surface and Volume Properties
Accessible surface: 447.095	Positive charged surface: 308.609	Negative charged surface: 138.487	Volume: 214
Hydrophobic surface: 247.904	Hydrophilic surface: 199.191

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.