MMsINC Database Search


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MMsINC code: MMs00639011

Type: Neutral
Formula: C₁₆H₁₄INO₂

SMILES:

Ic1cc(ccc1OC)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C16H14INO2/c1-20-15-7-6-12(10-13(15)17)16(19)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.024 kcal/mol

Physical Properties
Molecular Weight: 379.197 g/mol	logS: -4.47465	SlogP: 3.50267	Reactive groups: 0

Topological Properties
Globularity: 0.010683	Sterimol/B1: 2.38776	Sterimol/B2: 2.60488	Sterimol/B3: 3.96216
Sterimol/B4: 5.92889	Sterimol/L: 16.4908

Surface and Volume Properties
Accessible surface: 522.073	Positive charged surface: 289.087	Negative charged surface: 232.986	Volume: 278.5
Hydrophobic surface: 490.117	Hydrophilic surface: 31.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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.