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MMsINC code: MMs03927084

Type: Neutral
Formula: C₉H₁₄N₂O₅

SMILES:

OC(=O)C(NC(=O)C1NCCC1)CC(O)=O

InChI:

InChI=1/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3627 kcal/mol

Physical Properties
Molecular Weight: 230.22 g/mol	logS: 0.04397	SlogP: -1.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0932283	Sterimol/B1: 2.796	Sterimol/B2: 4.06395	Sterimol/B3: 4.61473
Sterimol/B4: 5.02981	Sterimol/L: 12.165

Surface and Volume Properties
Accessible surface: 429.11	Positive charged surface: 294.244	Negative charged surface: 134.866	Volume: 201.25
Hydrophobic surface: 197.503	Hydrophilic surface: 231.607

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

MMs03927085
SIAL-ZINC05273653