MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00013495

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.533 kcal/mol

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

Topological Properties
Globularity: 0.0511249	Sterimol/B1: 2.69017	Sterimol/B2: 2.89598	Sterimol/B3: 3.26853
Sterimol/B4: 5.12302	Sterimol/L: 14.239

Surface and Volume Properties
Accessible surface: 423.565	Positive charged surface: 249.298	Negative charged surface: 174.267	Volume: 191.25
Hydrophobic surface: 138.705	Hydrophilic surface: 284.86

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:

MMs00013494
ACROSORGANICS-ZINC02384790