MMsINC Database Search


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MMsINC code: MMs02375882

Type: Ionized
Formula: C₁₁H₁₇INO+

SMILES:

Ic1cc(cc(C[NH3+])c1O)C(C)(C)C

InChI:

InChI=1/C11H16INO/c1-11(2,3)8-4-7(6-13)10(14)9(12)5-8/h4-5,14H,6,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3147 kcal/mol

Physical Properties
Molecular Weight: 306.167 g/mol	logS: -3.67456	SlogP: 2.3026	Reactive groups: 0

Topological Properties
Globularity: 0.108318	Sterimol/B1: 2.37259	Sterimol/B2: 2.767	Sterimol/B3: 4.92914
Sterimol/B4: 7.44619	Sterimol/L: 11.8423

Surface and Volume Properties
Accessible surface: 445.253	Positive charged surface: 278.675	Negative charged surface: 166.578	Volume: 230.375
Hydrophobic surface: 308.52	Hydrophilic surface: 136.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02375881
NCID-ZINC01869856