MMsINC Database Search


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MMsINC code: MMs02990111

Type: Neutral
Formula: C₁₅H₁₄INO₂

SMILES:

Ic1ccccc1C(=O)Nc1ccc(O)c(C)c1C

InChI:

InChI=1/C15H14INO2/c1-9-10(2)14(18)8-7-13(9)17-15(19)11-5-3-4-6-12(11)16/h3-8,18H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2253 kcal/mol

Physical Properties
Molecular Weight: 367.186 g/mol	logS: -4.30538	SlogP: 3.86594	Reactive groups: 0

Topological Properties
Globularity: 0.0198484	Sterimol/B1: 2.03303	Sterimol/B2: 2.87786	Sterimol/B3: 3.00194
Sterimol/B4: 7.57115	Sterimol/L: 14.7253

Surface and Volume Properties
Accessible surface: 501.721	Positive charged surface: 251.097	Negative charged surface: 250.623	Volume: 269.375
Hydrophobic surface: 443.03	Hydrophilic surface: 58.691

Pharmacophoric Properties
Hydrogen bond donors: 2	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.