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NCID-ZINC01460940

MMsINC code: MMs02218648

Type: Ionized
Formula: C₆H₁₅NO₃

SMILES:

OCC([NH+](C)C)(C[O-])CO

InChI:

InChI=1/C6H14NO3/c1-7(2)6(3-8,4-9)5-10/h8-9H,3-5H2,1-2H3/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5005 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.19 g/mol	logS: 1.07206	SlogP: -2.7152	Reactive groups: 0

Topological Properties
Globularity: 0.568386	Sterimol/B1: 2.3054	Sterimol/B2: 3.42718	Sterimol/B3: 5.20265
Sterimol/B4: 5.28171	Sterimol/L: 9.22119

Surface and Volume Properties
Accessible surface: 329.498	Positive charged surface: 267.81	Negative charged surface: 61.6881	Volume: 150.625
Hydrophobic surface: 165.765	Hydrophilic surface: 163.733

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

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Parent related molecule:

MMs02218647
NCID-ZINC01460940