MMsINC Database Search


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MMsINC code: MMs02276108

Type: Ionized
Formula: C₈H₁₄NO₄-

SMILES:

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

InChI:

InChI=1/C8H15NO4/c1-4(2)5(3-6(10)11)7(9)8(12)13/h4-5,7H,3,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.15968 kcal/mol

Physical Properties
Molecular Weight: 188.203 g/mol	logS: -1.08599	SlogP: -3.241	Reactive groups: 0

Topological Properties
Globularity: 0.267846	Sterimol/B1: 2.47962	Sterimol/B2: 4.29517	Sterimol/B3: 5.11562
Sterimol/B4: 5.31722	Sterimol/L: 9.27208

Surface and Volume Properties
Accessible surface: 364.41	Positive charged surface: 214.615	Negative charged surface: 149.795	Volume: 174.75
Hydrophobic surface: 133.973	Hydrophilic surface: 230.437

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:

MMs02276107
NCID-ZINC01631048