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MMsINC code: MMs02234811

Type: Neutral
Formula: C₈H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8797 kcal/mol

Physical Properties
Molecular Weight: 218.209 g/mol	logS: 0.14295	SlogP: -1.2322	Reactive groups: 0

Topological Properties
Globularity: 0.109162	Sterimol/B1: 2.28431	Sterimol/B2: 2.81121	Sterimol/B3: 5.09116
Sterimol/B4: 5.41346	Sterimol/L: 13.8288

Surface and Volume Properties
Accessible surface: 432.399	Positive charged surface: 279.842	Negative charged surface: 152.558	Volume: 192.25
Hydrophobic surface: 131.939	Hydrophilic surface: 300.46

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

MMs02234812
NCID-ZINC01576198