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MMsINC code: MMs02234813

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8401 kcal/mol

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

Topological Properties
Globularity: 0.0580381	Sterimol/B1: 2.63817	Sterimol/B2: 3.30055	Sterimol/B3: 3.51248
Sterimol/B4: 4.98672	Sterimol/L: 13.3553

Surface and Volume Properties
Accessible surface: 431.283	Positive charged surface: 282.675	Negative charged surface: 148.609	Volume: 192.875
Hydrophobic surface: 135.463	Hydrophilic surface: 295.82

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02234814
NCID-ZINC01576199