MMsINC Database Search


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MMsINC code: MMs03503822

Type: Ionized
Formula: C₁₁H₂₂NO₃+

SMILES:

O1CC([NH+](CC(C(OC)=O)C)C(C1)C)C

InChI:

InChI=1/C11H21NO3/c1-8(11(13)14-4)5-12-9(2)6-15-7-10(12)3/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)=52.0967 kcal/mol

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

Topological Properties
Globularity: 0.147468	Sterimol/B1: 2.34126	Sterimol/B2: 2.46986	Sterimol/B3: 4.61419
Sterimol/B4: 6.70701	Sterimol/L: 12.4328

Surface and Volume Properties
Accessible surface: 441.234	Positive charged surface: 350.485	Negative charged surface: 90.749	Volume: 229.75
Hydrophobic surface: 338.628	Hydrophilic surface: 102.606

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:

MMs03503821
PUBCHEM-ZINC06031272