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MMsINC code: MMs00482904

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3476 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: -0.26059	SlogP: -0.5961	Reactive groups: 0

Topological Properties
Globularity: 0.0969774	Sterimol/B1: 2.24046	Sterimol/B2: 3.12728	Sterimol/B3: 4.64905
Sterimol/B4: 6.7476	Sterimol/L: 13.0448

Surface and Volume Properties
Accessible surface: 461.517	Positive charged surface: 302.582	Negative charged surface: 158.935	Volume: 228.125
Hydrophobic surface: 172.164	Hydrophilic surface: 289.353

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

MMs00482905
BACHEM-ZINC02384843