MMsINC Database Search


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MMsINC code: MMs02315482

Type: Ionized
Formula: C₇H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C7H13NO4/c1-4(3-5(9)10)7(2,8)6(11)12/h4H,3,8H2,1-2H3,(H,9,10)(H,11,12)/p-1/t4-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8839 kcal/mol

Physical Properties
Molecular Weight: 174.176 g/mol	logS: -0.38276	SlogP: -3.487	Reactive groups: 0

Topological Properties
Globularity: 0.341748	Sterimol/B1: 2.1706	Sterimol/B2: 3.53009	Sterimol/B3: 3.66296
Sterimol/B4: 5.40738	Sterimol/L: 10.0246

Surface and Volume Properties
Accessible surface: 341.976	Positive charged surface: 179.05	Negative charged surface: 162.927	Volume: 157.875
Hydrophobic surface: 109.247	Hydrophilic surface: 232.729

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:

MMs02315481
NCID-ZINC01681607