MMsINC Database Search


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MMsINC code: MMs01618458

Type: Neutral
Formula: C₁₆H₁₆INO₂

SMILES:

Ic1cc(ccc1)C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C16H16INO2/c1-11(14-8-3-4-9-15(14)20-2)18-16(19)12-6-5-7-13(17)10-12/h3-11H,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8748 kcal/mol

Physical Properties
Molecular Weight: 381.213 g/mol	logS: -4.66802	SlogP: 3.8863	Reactive groups: 0

Topological Properties
Globularity: 0.0621109	Sterimol/B1: 2.19654	Sterimol/B2: 2.82434	Sterimol/B3: 5.16572
Sterimol/B4: 7.05951	Sterimol/L: 14.9475

Surface and Volume Properties
Accessible surface: 549.566	Positive charged surface: 280.06	Negative charged surface: 269.505	Volume: 292.625
Hydrophobic surface: 494.203	Hydrophilic surface: 55.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.