MMsINC Database Search


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MMsINC code: MMs00483266

Type: Neutral
Formula: C₉H₁₈N₂O₄

SMILES:

OC(=O)C(NC(=O)C(N)CO)CC(C)C

InChI:

InChI=1/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.303 kcal/mol

Physical Properties
Molecular Weight: 218.253 g/mol	logS: -0.80719	SlogP: -1.0785	Reactive groups: 0

Topological Properties
Globularity: 0.17203	Sterimol/B1: 2.52802	Sterimol/B2: 2.529	Sterimol/B3: 4.66695
Sterimol/B4: 6.79046	Sterimol/L: 12.3767

Surface and Volume Properties
Accessible surface: 443.389	Positive charged surface: 308.384	Negative charged surface: 135.004	Volume: 207.5
Hydrophobic surface: 180.975	Hydrophilic surface: 262.414

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.