MMsINC Database Search


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MMsINC code: MMs03942865

Type: Neutral
Formula: C₁₅H₁₄INO₂

SMILES:

Ic1ccccc1C(=O)Nc1cc(ccc1)C(O)C

InChI:

InChI=1/C15H14INO2/c1-10(18)11-5-4-6-12(9-11)17-15(19)13-7-2-3-8-14(13)16/h2-10,18H,1H3,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4837 kcal/mol

Physical Properties
Molecular Weight: 367.186 g/mol	logS: -4.44462	SlogP: 3.6923	Reactive groups: 0

Topological Properties
Globularity: 0.0447519	Sterimol/B1: 2.38747	Sterimol/B2: 3.27036	Sterimol/B3: 4.19037
Sterimol/B4: 5.95698	Sterimol/L: 15.4898

Surface and Volume Properties
Accessible surface: 524.174	Positive charged surface: 264.072	Negative charged surface: 260.102	Volume: 270.5
Hydrophobic surface: 431.212	Hydrophilic surface: 92.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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.