MMsINC Database Search


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MMsINC code: MMs02308042

Type: Ionized
Formula: C₇H₁₂NO₄-

SMILES:

O=C([O-])C([NH+](C)C)CCC(=O)[O-]

InChI:

InChI=1/C7H13NO4/c1-8(2)5(7(11)12)3-4-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9484 kcal/mol

Physical Properties
Molecular Weight: 174.176 g/mol	logS: -0.06031	SlogP: -4.2205	Reactive groups: 0

Topological Properties
Globularity: 0.33559	Sterimol/B1: 2.4204	Sterimol/B2: 2.46462	Sterimol/B3: 4.08331
Sterimol/B4: 6.14386	Sterimol/L: 9.45368

Surface and Volume Properties
Accessible surface: 345.813	Positive charged surface: 216.524	Negative charged surface: 129.289	Volume: 162.625
Hydrophobic surface: 147.862	Hydrophilic surface: 197.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02308041
NCID-ZINC01671932