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MMsINC code: MMs02391221

Type: Ionized
Formula: C₇H₁₆NO₅+

SMILES:

O1C(CO)C(O)C([NH3+])C(O)C1OC

InChI:

InChI=1/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/p+1/t3-,4+,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4491 kcal/mol

Physical Properties
Molecular Weight: 194.207 g/mol	logS: 1.03526	SlogP: -3.3177	Reactive groups: 0

Topological Properties
Globularity: 0.21666	Sterimol/B1: 2.37623	Sterimol/B2: 2.66677	Sterimol/B3: 3.95626
Sterimol/B4: 6.30093	Sterimol/L: 9.60078

Surface and Volume Properties
Accessible surface: 364.593	Positive charged surface: 305.935	Negative charged surface: 58.6576	Volume: 174.125
Hydrophobic surface: 193.258	Hydrophilic surface: 171.335

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs02391220
NCID-ZINC04556862