MMsINC Database Search


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MMsINC code: MMs03099167

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

O1CC([NH+](CC1)Cc1ccccc1)CO

InChI:

InChI=1/C12H17NO2/c14-9-12-10-15-7-6-13(12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7366 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.32088	SlogP: -0.271	Reactive groups: 0

Topological Properties
Globularity: 0.162241	Sterimol/B1: 2.91313	Sterimol/B2: 4.08837	Sterimol/B3: 4.25103
Sterimol/B4: 4.89956	Sterimol/L: 12.4695

Surface and Volume Properties
Accessible surface: 420.242	Positive charged surface: 319.601	Negative charged surface: 100.641	Volume: 218
Hydrophobic surface: 358.33	Hydrophilic surface: 61.912

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

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Parent related molecule:

MMs03099166
PUBCHEM-ZINC04202899