MMsINC Database Search


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MMsINC code: MMs02483827

Type: Neutral
Formula: C₁₁H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6001 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -1.42703	SlogP: 0.5852	Reactive groups: 0

Topological Properties
Globularity: 0.125092	Sterimol/B1: 2.39467	Sterimol/B2: 4.23124	Sterimol/B3: 4.30859
Sterimol/B4: 5.13837	Sterimol/L: 13.7414

Surface and Volume Properties
Accessible surface: 456.732	Positive charged surface: 323.104	Negative charged surface: 133.628	Volume: 234.875
Hydrophobic surface: 239.072	Hydrophilic surface: 217.66

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

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.