MMsINC Database Search


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MMsINC code: MMs03927033

Type: Ionized
Formula: C₈H₁₁N₂O₄-

SMILES:

O=C1NC(CC1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C8H12N2O4/c1-4(8(13)14)9-7(12)5-2-3-6(11)10-5/h4-5H,2-3H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6466 kcal/mol

Physical Properties
Molecular Weight: 199.186 g/mol	logS: -0.75171	SlogP: -2.4804	Reactive groups: 0

Topological Properties
Globularity: 0.109492	Sterimol/B1: 2.27474	Sterimol/B2: 2.98714	Sterimol/B3: 4.22724
Sterimol/B4: 4.72056	Sterimol/L: 12.6913

Surface and Volume Properties
Accessible surface: 386.883	Positive charged surface: 224.121	Negative charged surface: 162.762	Volume: 173.875
Hydrophobic surface: 169.868	Hydrophilic surface: 217.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03927032
SIAL-ZINC05273553