MMsINC Database Search


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MMsINC code: MMs03245919

Type: Ionized
Formula: C₁₂H₂₂NO+

SMILES:

O=C1CC2[NH+](C(C1)CCC2)C(C)(C)C

InChI:

InChI=1/C12H21NO/c1-12(2,3)13-9-5-4-6-10(13)8-11(14)7-9/h9-10H,4-8H2,1-3H3/p+1/t9-,10+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2159 kcal/mol

Physical Properties
Molecular Weight: 196.314 g/mol	logS: -1.44385	SlogP: 0.9538	Reactive groups: 0

Topological Properties
Globularity: 0.459185	Sterimol/B1: 2.98679	Sterimol/B2: 3.04454	Sterimol/B3: 4.4564
Sterimol/B4: 5.20047	Sterimol/L: 10.5139

Surface and Volume Properties
Accessible surface: 392.335	Positive charged surface: 281.184	Negative charged surface: 111.151	Volume: 217.125
Hydrophobic surface: 309.039	Hydrophilic surface: 83.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03245918
PUBCHEM-ZINC05352710