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MMsINC code: MMs03854391

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1C(CO)C(O)CC([NH3+])C1O

InChI:

InChI=1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/p+1/t3-,4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4164 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 0.97613	SlogP: -2.9426	Reactive groups: 0

Topological Properties
Globularity: 0.174444	Sterimol/B1: 2.45162	Sterimol/B2: 2.53274	Sterimol/B3: 3.48913
Sterimol/B4: 5.21321	Sterimol/L: 9.95651

Surface and Volume Properties
Accessible surface: 331.357	Positive charged surface: 267.014	Negative charged surface: 64.3424	Volume: 150.375
Hydrophobic surface: 143.554	Hydrophilic surface: 187.803

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03854390
PUBCHEM-ZINC06761089