MMsINC Database Search


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MMsINC code: MMs00482485

Type: Neutral
Formula: C₁₀H₂₀N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NCCCC(N)C(O)=O

InChI:

InChI=1/C10H20N2O4/c1-10(2,3)16-9(15)12-6-4-5-7(11)8(13)14/h7H,4-6,11H2,1-3H3,(H,12,15)(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8175 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -0.9123	SlogP: 0.7032	Reactive groups: 0

Topological Properties
Globularity: 0.0531385	Sterimol/B1: 2.0582	Sterimol/B2: 2.86907	Sterimol/B3: 3.86617
Sterimol/B4: 5.13799	Sterimol/L: 15.7896

Surface and Volume Properties
Accessible surface: 485.134	Positive charged surface: 340.645	Negative charged surface: 144.488	Volume: 228.875
Hydrophobic surface: 237.344	Hydrophilic surface: 247.79

Pharmacophoric Properties
Hydrogen bond donors: 4	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.