MMsINC Database Search


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MMsINC code: MMs00485234

Type: Ionized
Formula: C₇H₉N₂O₄-

SMILES:

O=C1NCC(=O)NC1CCC(=O)[O-]

InChI:

InChI=1/C7H10N2O4/c10-5-3-8-7(13)4(9-5)1-2-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2846 kcal/mol

Physical Properties
Molecular Weight: 185.159 g/mol	logS: -0.4245	SlogP: -2.8689	Reactive groups: 0

Topological Properties
Globularity: 0.208891	Sterimol/B1: 2.79173	Sterimol/B2: 3.95617	Sterimol/B3: 4.20578
Sterimol/B4: 4.74282	Sterimol/L: 10.9891

Surface and Volume Properties
Accessible surface: 355.168	Positive charged surface: 203.459	Negative charged surface: 151.709	Volume: 156.25
Hydrophobic surface: 99.7497	Hydrophilic surface: 255.4183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00485233
BACHEM-ZINC04899713