MMsINC Database Search


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MMsINC code: MMs00013546

Type: Ionized
Formula: C₇H₁₄NO₃-

SMILES:

OCC(N)(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C7H15NO3/c1-5(2)3-7(8,4-9)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4262 kcal/mol

Physical Properties
Molecular Weight: 160.193 g/mol	logS: -0.89507	SlogP: -1.5278	Reactive groups: 0

Topological Properties
Globularity: 0.261679	Sterimol/B1: 2.36204	Sterimol/B2: 3.53184	Sterimol/B3: 3.87235
Sterimol/B4: 5.14714	Sterimol/L: 9.89604

Surface and Volume Properties
Accessible surface: 337.393	Positive charged surface: 213.773	Negative charged surface: 123.62	Volume: 158.75
Hydrophobic surface: 168.547	Hydrophilic surface: 168.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00013545
ACROSORGANICS-ZINC02387086