MMsINC Database Search


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MMsINC code: MMs02391544

Type: Ionized
Formula: C₁₁H₂₂NO₃+

SMILES:

O1C(C[NH+](CC1C)CC(C(OC)=O)C)C

InChI:

InChI=1/C11H21NO3/c1-8(11(13)14-4)5-12-6-9(2)15-10(3)7-12/h8-10H,5-7H2,1-4H3/p+1/t8-,9-,10-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7115 kcal/mol

Physical Properties
Molecular Weight: 216.301 g/mol	logS: -0.9018	SlogP: -0.5124	Reactive groups: 0

Topological Properties
Globularity: 0.125361	Sterimol/B1: 2.16372	Sterimol/B2: 3.68742	Sterimol/B3: 3.71785
Sterimol/B4: 6.89365	Sterimol/L: 13.4084

Surface and Volume Properties
Accessible surface: 459.086	Positive charged surface: 366.326	Negative charged surface: 92.7605	Volume: 230.5
Hydrophobic surface: 345.934	Hydrophilic surface: 113.152

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02391543
NCID-ZINC04577777