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PUBCHEM-ZINC05858487

MMsINC code: MMs03421115

Type: Ionized
Formula: C₆H₁₅NO₃

SMILES:

OCC([NH2+]CC)(C[O-])CO

InChI:

InChI=1/C6H14NO3/c1-2-7-6(3-8,4-9)5-10/h7-9H,2-5H2,1H3/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.82 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.19 g/mol	logS: 0.8758	SlogP: -2.2764	Reactive groups: 0

Topological Properties
Globularity: 0.272423	Sterimol/B1: 3.19796	Sterimol/B2: 3.86352	Sterimol/B3: 4.10874
Sterimol/B4: 4.7308	Sterimol/L: 10.303

Surface and Volume Properties
Accessible surface: 336.507	Positive charged surface: 243.549	Negative charged surface: 92.9576	Volume: 149.625
Hydrophobic surface: 174.744	Hydrophilic surface: 161.763

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:

MMs03421114
PUBCHEM-ZINC05858487