MMsINC Database Search


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MMsINC code: MMs02249558

Type: Neutral
Formula: C₁₇H₁₃INO₂+

SMILES:

Ic1ccc(cc1)C(=O)C[n+]1c2c(cccc2O)ccc1

InChI:

InChI=1/C17H12INO2/c18-14-8-6-12(7-9-14)16(21)11-19-10-2-4-13-3-1-5-15(20)17(13)19/h1-10H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.197 kcal/mol

Physical Properties
Molecular Weight: 390.2 g/mol	logS: -4.57186	SlogP: 3.5868	Reactive groups: 0

Topological Properties
Globularity: 0.0856261	Sterimol/B1: 2.57994	Sterimol/B2: 3.32023	Sterimol/B3: 3.94938
Sterimol/B4: 7.19169	Sterimol/L: 16.2559

Surface and Volume Properties
Accessible surface: 528.497	Positive charged surface: 245.638	Negative charged surface: 277.452	Volume: 290.25
Hydrophobic surface: 463.571	Hydrophilic surface: 64.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.