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MMsINC code: MMs01374134

Type: Ionized
Formula: C₁₃H₂₂NO₂+

SMILES:

OC(C[NH2+]C(CCc1ccccc1)C)CO

InChI:

InChI=1/C13H21NO2/c1-11(14-9-13(16)10-15)7-8-12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/p+1/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2674 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -1.28636	SlogP: -0.07573	Reactive groups: 0

Topological Properties
Globularity: 0.066861	Sterimol/B1: 2.36622	Sterimol/B2: 2.49236	Sterimol/B3: 4.35904
Sterimol/B4: 6.35825	Sterimol/L: 16.3419

Surface and Volume Properties
Accessible surface: 498.129	Positive charged surface: 356.533	Negative charged surface: 141.596	Volume: 246.875
Hydrophobic surface: 384.001	Hydrophilic surface: 114.128

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

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:

MMs01374133
ENAMINE-ZINC03327218