MMsINC Database Search


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MMsINC code: MMs02359704

Type: Ionized
Formula: C₆H₁₂NO₃-

SMILES:

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

InChI:

InChI=1/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6025 kcal/mol

Physical Properties
Molecular Weight: 146.166 g/mol	logS: -0.37985	SlogP: -1.7754	Reactive groups: 0

Topological Properties
Globularity: 0.0887835	Sterimol/B1: 2.91099	Sterimol/B2: 2.98782	Sterimol/B3: 3.38885
Sterimol/B4: 3.9023	Sterimol/L: 11.5482

Surface and Volume Properties
Accessible surface: 332.957	Positive charged surface: 214.899	Negative charged surface: 118.058	Volume: 141.75
Hydrophobic surface: 156.37	Hydrophilic surface: 176.587

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

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:

MMs02359703
NCID-ZINC01742238