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MMsINC code: MMs02126018

Type: Ionized
Formula: C₇H₁₆NO₄+

SMILES:

OC1C(O)C(O)C[NH+](C)C1CO

InChI:

InChI=1/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/p+1/t4-,5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1126 kcal/mol

Physical Properties
Molecular Weight: 178.208 g/mol	logS: 1.19728	SlogP: -4.0417	Reactive groups: 0

Topological Properties
Globularity: 0.276923	Sterimol/B1: 2.37129	Sterimol/B2: 3.2582	Sterimol/B3: 3.36007
Sterimol/B4: 5.3869	Sterimol/L: 9.13156

Surface and Volume Properties
Accessible surface: 338.43	Positive charged surface: 280.734	Negative charged surface: 57.6951	Volume: 165.625
Hydrophobic surface: 175.632	Hydrophilic surface: 162.798

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs02126017
LOPAC-ZINC03874426