MMsINC Database Search


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MMsINC code: MMs01602178

Type: Neutral
Formula: C₁₆H₁₂INO₃

SMILES:

Ic1cc(NC(=O)C2OC(=O)c3c(C2)cccc3)ccc1

InChI:

InChI=1/C16H12INO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-7,9,14H,8H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8114 kcal/mol

Physical Properties
Molecular Weight: 393.18 g/mol	logS: -4.93843	SlogP: 3.01137	Reactive groups: 0

Topological Properties
Globularity: 0.012885	Sterimol/B1: 2.57367	Sterimol/B2: 2.70702	Sterimol/B3: 2.93158
Sterimol/B4: 6.62247	Sterimol/L: 16.5145

Surface and Volume Properties
Accessible surface: 533.14	Positive charged surface: 233.491	Negative charged surface: 299.65	Volume: 280.875
Hydrophobic surface: 436.443	Hydrophilic surface: 96.697

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.