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MMsINC code: MMs02218827

Type: Ionized
Formula: C₁₂H₂₀NO₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)CC[NH2+]C

InChI:

InChI=1/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.859 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -1.3136	SlogP: 0.44807	Reactive groups: 0

Topological Properties
Globularity: 0.0606419	Sterimol/B1: 2.08686	Sterimol/B2: 3.88669	Sterimol/B3: 5.87775
Sterimol/B4: 5.87897	Sterimol/L: 14.63

Surface and Volume Properties
Accessible surface: 491.429	Positive charged surface: 447.673	Negative charged surface: 43.7563	Volume: 238.625
Hydrophobic surface: 407.684	Hydrophilic surface: 83.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02218826
NCID-ZINC01531060