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MMsINC code: MMs02276092

Type: Ionized
Formula: C₇H₁₂NO₄-

SMILES:

O=C([O-])C([NH3+])C(CC(=O)[O-])CC

InChI:

InChI=1/C7H13NO4/c1-2-4(3-5(9)10)6(8)7(11)12/h4,6H,2-3,8H2,1H3,(H,9,10)(H,11,12)/p-1/t4-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1333 kcal/mol

Physical Properties
Molecular Weight: 174.176 g/mol	logS: -0.57077	SlogP: -3.487	Reactive groups: 0

Topological Properties
Globularity: 0.362404	Sterimol/B1: 2.06888	Sterimol/B2: 3.32484	Sterimol/B3: 3.86918
Sterimol/B4: 7.12065	Sterimol/L: 9.25582

Surface and Volume Properties
Accessible surface: 349.061	Positive charged surface: 190.32	Negative charged surface: 158.741	Volume: 159.625
Hydrophobic surface: 112.476	Hydrophilic surface: 236.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02276091
NCID-ZINC01631040