MMsINC Database Search


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MMsINC code: MMs03685207

Type: Ionized
Formula: C₇H₁₂NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])C

InChI:

InChI=1/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5597 kcal/mol

Physical Properties
Molecular Weight: 158.177 g/mol	logS: -0.75751	SlogP: -1.103	Reactive groups: 0

Topological Properties
Globularity: 0.234488	Sterimol/B1: 2.4252	Sterimol/B2: 2.57532	Sterimol/B3: 4.19776
Sterimol/B4: 5.03635	Sterimol/L: 10.2235

Surface and Volume Properties
Accessible surface: 348.542	Positive charged surface: 203.142	Negative charged surface: 145.4	Volume: 156.375
Hydrophobic surface: 194.398	Hydrophilic surface: 154.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03685206
PUBCHEM-ZINC06358771