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MMsINC code: MMs02398153

Type: Ionized
Formula: C₆H₁₄NO₅+

SMILES:

OC1C([NH3+])C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4-,5+,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6311 kcal/mol

Physical Properties
Molecular Weight: 180.18 g/mol	logS: 1.60635	SlogP: -4.585	Reactive groups: 0

Topological Properties
Globularity: 0.415688	Sterimol/B1: 3.15927	Sterimol/B2: 3.78643	Sterimol/B3: 4.14673
Sterimol/B4: 4.53004	Sterimol/L: 8.74276

Surface and Volume Properties
Accessible surface: 333.881	Positive charged surface: 263.897	Negative charged surface: 69.9838	Volume: 153.75
Hydrophobic surface: 88.5099	Hydrophilic surface: 245.3711

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02398152
NCID-ZINC04726115