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MMsINC code: MMs02356328

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0818 kcal/mol

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

Topological Properties
Globularity: 0.140493	Sterimol/B1: 2.2015	Sterimol/B2: 3.09731	Sterimol/B3: 4.37606
Sterimol/B4: 6.01907	Sterimol/L: 13.2929

Surface and Volume Properties
Accessible surface: 471.644	Positive charged surface: 414.385	Negative charged surface: 57.2584	Volume: 230.75
Hydrophobic surface: 382.11	Hydrophilic surface: 89.534

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:

MMs02356327
NCID-ZINC01733952