MMsINC Database Search


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MMsINC code: MMs02316504

Type: Ionized
Formula: C₇H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C7H15NO3/c1-6(2,11)4-7(3,8)5(9)10/h11H,4,8H2,1-3H3,(H,9,10)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0207 kcal/mol

Physical Properties
Molecular Weight: 160.193 g/mol	logS: -0.51905	SlogP: -1.3853	Reactive groups: 0

Topological Properties
Globularity: 0.302452	Sterimol/B1: 2.24007	Sterimol/B2: 2.74073	Sterimol/B3: 4.17614
Sterimol/B4: 5.33166	Sterimol/L: 10.3162

Surface and Volume Properties
Accessible surface: 340.009	Positive charged surface: 213.404	Negative charged surface: 126.605	Volume: 159.5
Hydrophobic surface: 148.573	Hydrophilic surface: 191.436

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:

MMs02316503
NCID-ZINC01682871