MMsINC Database Search


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MMsINC code: MMs03697034

Type: Ionized
Formula: C₁₃H₂₁INO+

SMILES:

Ic1ccc(cc1)COCC[NH+](CC)CC

InChI:

InChI=1/C13H20INO/c1-3-15(4-2)9-10-16-11-12-5-7-13(14)8-6-12/h5-8H,3-4,9-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.354 kcal/mol

Physical Properties
Molecular Weight: 334.221 g/mol	logS: -3.02052	SlogP: 1.9989	Reactive groups: 0

Topological Properties
Globularity: 0.188723	Sterimol/B1: 2.60736	Sterimol/B2: 4.57531	Sterimol/B3: 4.9562
Sterimol/B4: 4.96245	Sterimol/L: 14.0925

Surface and Volume Properties
Accessible surface: 525.97	Positive charged surface: 327.267	Negative charged surface: 198.702	Volume: 271.5
Hydrophobic surface: 461.408	Hydrophilic surface: 64.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03697033
PUBCHEM-ZINC06382300