MMsINC Database Search


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MMsINC code: MMs00639006

Type: Neutral
Formula: C₁₅H₁₄INO₂

SMILES:

Ic1cc(ccc1OC)C(=O)NCc1ccccc1

InChI:

InChI=1/C15H14INO2/c1-19-14-8-7-12(9-13(14)16)15(18)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6468 kcal/mol

Physical Properties
Molecular Weight: 367.186 g/mol	logS: -4.34081	SlogP: 3.4962	Reactive groups: 0

Topological Properties
Globularity: 0.0500239	Sterimol/B1: 3.61739	Sterimol/B2: 3.61788	Sterimol/B3: 5.06295
Sterimol/B4: 5.20333	Sterimol/L: 16.3987

Surface and Volume Properties
Accessible surface: 541.792	Positive charged surface: 287.776	Negative charged surface: 254.017	Volume: 275
Hydrophobic surface: 493.217	Hydrophilic surface: 48.575

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