MMsINC Database Search


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MMsINC code: MMs00095738

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

O(CC(O)C[NH3+])c1ccccc1CC=C

InChI:

InChI=1/C12H17NO2/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13/h2-4,6-7,11,14H,1,5,8-9,13H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1932 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -2.05785	SlogP: 0.39667	Reactive groups: 0

Topological Properties
Globularity: 0.0633967	Sterimol/B1: 2.097	Sterimol/B2: 2.39394	Sterimol/B3: 3.75144
Sterimol/B4: 8.42047	Sterimol/L: 12.9994

Surface and Volume Properties
Accessible surface: 460.012	Positive charged surface: 332.609	Negative charged surface: 127.403	Volume: 224.125
Hydrophobic surface: 306.627	Hydrophilic surface: 153.385

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:

MMs00095737
ASINEX-ZINC00235991