MMsINC Database Search


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MMsINC code: MMs03927037

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)=31.0504 kcal/mol

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

Topological Properties
Globularity: 0.100006	Sterimol/B1: 2.35827	Sterimol/B2: 3.20115	Sterimol/B3: 3.30011
Sterimol/B4: 5.03571	Sterimol/L: 12.3374

Surface and Volume Properties
Accessible surface: 389.187	Positive charged surface: 225.808	Negative charged surface: 163.378	Volume: 174.875
Hydrophobic surface: 174.27	Hydrophilic surface: 214.917

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:

MMs03927036
SIAL-ZINC05273555