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MMsINC code: MMs03914518

Type: Ionized
Formula: C₈H₁₃N₂O₅-

SMILES:

O=C(NC(C(=O)[O-])C)CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5329 kcal/mol

Physical Properties
Molecular Weight: 217.201 g/mol	logS: -0.35356	SlogP: -4.6184	Reactive groups: 0

Topological Properties
Globularity: 0.0509945	Sterimol/B1: 2.68485	Sterimol/B2: 2.89667	Sterimol/B3: 3.26658
Sterimol/B4: 5.12512	Sterimol/L: 14.2393

Surface and Volume Properties
Accessible surface: 420.625	Positive charged surface: 246.671	Negative charged surface: 173.954	Volume: 191.75
Hydrophobic surface: 137.484	Hydrophilic surface: 283.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

Parent related molecule:

MMs03914517
SIAL-ZINC02560745