MMsINC Database Search


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MMsINC code: MMs02714502

Type: Neutral
Formula: C₁₅H₁₄INO₃

SMILES:

Ic1cc(cc(OC)c1OCc1ccccc1)C(=O)N

InChI:

InChI=1/C15H14INO3/c1-19-13-8-11(15(17)18)7-12(16)14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3097 kcal/mol

Physical Properties
Molecular Weight: 383.185 g/mol	logS: -4.49718	SlogP: 3.2441	Reactive groups: 0

Topological Properties
Globularity: 0.0160829	Sterimol/B1: 2.36162	Sterimol/B2: 2.71687	Sterimol/B3: 2.94734
Sterimol/B4: 8.92798	Sterimol/L: 15.964

Surface and Volume Properties
Accessible surface: 526.557	Positive charged surface: 292.085	Negative charged surface: 234.473	Volume: 282.875
Hydrophobic surface: 408.607	Hydrophilic surface: 117.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.