MMsINC Database Search


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MMsINC code: MMs00813619

Type: Ionized
Formula: C₁₃H₂₂NO+

SMILES:

O=C1C2CCC1CCC2[NH+]1CCCCC1

InChI:

InChI=1/C13H21NO/c15-13-10-4-6-11(13)12(7-5-10)14-8-2-1-3-9-14/h10-12H,1-9H2/p+1/t10-,11+,12-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9558 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -1.16726	SlogP: 0.8129	Reactive groups: 0

Topological Properties
Globularity: 0.158028	Sterimol/B1: 3.44482	Sterimol/B2: 3.80709	Sterimol/B3: 3.83762
Sterimol/B4: 3.92587	Sterimol/L: 12.01

Surface and Volume Properties
Accessible surface: 410.362	Positive charged surface: 329.008	Negative charged surface: 81.3546	Volume: 223.75
Hydrophobic surface: 368.016	Hydrophilic surface: 42.346

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

MMs00813618
CHEMBRIDGE-ZINC04950485