MMsINC Database Search


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MMsINC code: MMs03310953

Type: Ionized
Formula: C₇H₁₃N₂O₃-

SMILES:

O=C(NCC)CNC(C(=O)[O-])C

InChI:

InChI=1/C7H14N2O3/c1-3-8-6(10)4-9-5(2)7(11)12/h5,9H,3-4H2,1-2H3,(H,8,10)(H,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5381 kcal/mol

Physical Properties
Molecular Weight: 173.192 g/mol	logS: -0.44076	SlogP: -2.1495	Reactive groups: 0

Topological Properties
Globularity: 0.0852129	Sterimol/B1: 2.38672	Sterimol/B2: 3.78307	Sterimol/B3: 3.84441
Sterimol/B4: 4.15809	Sterimol/L: 12.2022

Surface and Volume Properties
Accessible surface: 388.182	Positive charged surface: 249.606	Negative charged surface: 138.576	Volume: 167.375
Hydrophobic surface: 205	Hydrophilic surface: 183.182

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:

MMs03310952
PUBCHEM-ZINC05573678