MMsINC Database Search


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MMsINC code: MMs01471563

Type: Tautomer
Formula: C₇H₁₂NO₃-

SMILES:

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

InChI:

InChI=1/C7H13NO3/c1-7(2,3)6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.031 kcal/mol

Physical Properties
Molecular Weight: 158.177 g/mol	logS: -0.63207	SlogP: -1.1014	Reactive groups: 0

Topological Properties
Globularity: 0.189062	Sterimol/B1: 2.84729	Sterimol/B2: 3.65039	Sterimol/B3: 3.6517
Sterimol/B4: 4.39852	Sterimol/L: 11.5299

Surface and Volume Properties
Accessible surface: 352.017	Positive charged surface: 213.401	Negative charged surface: 138.615	Volume: 154.25
Hydrophobic surface: 183.234	Hydrophilic surface: 168.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01471562
ENAMINE-ZINC03491486