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MMsINC code: MMs03034218

Type: Neutral
Formula: C₁₀H₂₀N₂O₃

SMILES:

OC(=O)C(NCC(=O)NCC)CC(C)C

InChI:

InChI=1/C10H20N2O3/c1-4-11-9(13)6-12-8(10(14)15)5-7(2)3/h7-8,12H,4-6H2,1-3H3,(H,11,13)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7695 kcal/mol

Physical Properties
Molecular Weight: 216.281 g/mol	logS: -1.41252	SlogP: 0.2114	Reactive groups: 0

Topological Properties
Globularity: 0.0839852	Sterimol/B1: 3.05904	Sterimol/B2: 3.6725	Sterimol/B3: 3.87537
Sterimol/B4: 6.00101	Sterimol/L: 14.3442

Surface and Volume Properties
Accessible surface: 471.038	Positive charged surface: 331.531	Negative charged surface: 139.507	Volume: 222.875
Hydrophobic surface: 261.65	Hydrophilic surface: 209.388

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

MMs03034219
PUBCHEM-ZINC03651660