MMsINC Database Search


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MMsINC code: MMs00482912

Type: Neutral
Formula: C₁₁H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1844 kcal/mol

Physical Properties
Molecular Weight: 260.29 g/mol	logS: -1.08926	SlogP: -0.206	Reactive groups: 0

Topological Properties
Globularity: 0.132527	Sterimol/B1: 2.43602	Sterimol/B2: 4.96463	Sterimol/B3: 5.19957
Sterimol/B4: 5.43186	Sterimol/L: 13.9241

Surface and Volume Properties
Accessible surface: 501.508	Positive charged surface: 334.782	Negative charged surface: 166.726	Volume: 245.875
Hydrophobic surface: 199.491	Hydrophilic surface: 302.017

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00482913
BACHEM-ZINC02384848