MMsINC Database Search


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MMsINC code: MMs03699557

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(C)c1ccccc1CC(O)C[NH2+]CC

InChI:

InChI=1/C12H19NO2/c1-3-13-9-11(14)8-10-6-4-5-7-12(10)15-2/h4-7,11,13-14H,3,8-9H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9869 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.33751	SlogP: 0.18187	Reactive groups: 0

Topological Properties
Globularity: 0.0612194	Sterimol/B1: 2.50868	Sterimol/B2: 4.03352	Sterimol/B3: 4.46472
Sterimol/B4: 5.03446	Sterimol/L: 14.6821

Surface and Volume Properties
Accessible surface: 465.419	Positive charged surface: 356.756	Negative charged surface: 108.663	Volume: 227.875
Hydrophobic surface: 394.216	Hydrophilic surface: 71.203

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:

MMs03699556
PUBCHEM-ZINC06385325