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MMsINC code: MMs02228643

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(C)c1cc(ccc1)CC([NH3+])CCCO

InChI:

InChI=1/C12H19NO2/c1-15-12-6-2-4-10(9-12)8-11(13)5-3-7-14/h2,4,6,9,11,14H,3,5,7-8,13H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8784 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.33826	SlogP: 0.62067	Reactive groups: 0

Topological Properties
Globularity: 0.0618934	Sterimol/B1: 2.43193	Sterimol/B2: 2.80865	Sterimol/B3: 3.53455
Sterimol/B4: 5.64681	Sterimol/L: 15.5138

Surface and Volume Properties
Accessible surface: 466.506	Positive charged surface: 365.521	Negative charged surface: 100.986	Volume: 224.875
Hydrophobic surface: 357.911	Hydrophilic surface: 108.595

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

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:

MMs02228642
NCID-ZINC01567610