MMsINC Database Search


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MMsINC code: MMs00771938

Type: Neutral
Formula: C₁₇H₁₄INO₃

SMILES:

Ic1ccccc1C(O\N=C\1/CCc2cc(OC)ccc/12)=O

InChI:

InChI=1/C17H14INO3/c1-21-12-7-8-13-11(10-12)6-9-16(13)19-22-17(20)14-4-2-3-5-15(14)18/h2-5,7-8,10H,6,9H2,1H3/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.519 kcal/mol

Physical Properties
Molecular Weight: 407.207 g/mol	logS: -5.08871	SlogP: 3.80707	Reactive groups: 0

Topological Properties
Globularity: 0.00663062	Sterimol/B1: 2.37969	Sterimol/B2: 2.38049	Sterimol/B3: 4.70236
Sterimol/B4: 5.90765	Sterimol/L: 18.4512

Surface and Volume Properties
Accessible surface: 572.723	Positive charged surface: 321.826	Negative charged surface: 250.897	Volume: 302.375
Hydrophobic surface: 520.862	Hydrophilic surface: 51.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.