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MMsINC code: MMs02356326

Type: Ionized
Formula: C₁₀H₂₄NO₃+

SMILES:

O(C(C(O)C[NH+](CC)CC)COC)C

InChI:

InChI=1/C10H23NO3/c1-5-11(6-2)7-9(12)10(14-4)8-13-3/h9-10,12H,5-8H2,1-4H3/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5794 kcal/mol

Physical Properties
Molecular Weight: 206.306 g/mol	logS: -0.2012	SlogP: -1.0666	Reactive groups: 0

Topological Properties
Globularity: 0.10034	Sterimol/B1: 2.49397	Sterimol/B2: 3.50078	Sterimol/B3: 4.47224
Sterimol/B4: 5.40752	Sterimol/L: 13.8308

Surface and Volume Properties
Accessible surface: 467.242	Positive charged surface: 407.095	Negative charged surface: 60.1472	Volume: 229.125
Hydrophobic surface: 373.297	Hydrophilic surface: 93.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02356325
NCID-ZINC01733951