MMsINC Database Search


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MMsINC code: MMs03632574

Type: Neutral
Formula: C₁₅H₁₄INO₂

SMILES:

Ic1ccc(cc1)C(=O)NC(CO)c1ccccc1

InChI:

InChI=1/C15H14INO2/c16-13-8-6-12(7-9-13)15(19)17-14(10-18)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2088 kcal/mol

Physical Properties
Molecular Weight: 367.186 g/mol	logS: -4.08789	SlogP: 2.8501	Reactive groups: 0

Topological Properties
Globularity: 0.100387	Sterimol/B1: 2.73833	Sterimol/B2: 2.91221	Sterimol/B3: 4.89105
Sterimol/B4: 5.81832	Sterimol/L: 15.8027

Surface and Volume Properties
Accessible surface: 528.945	Positive charged surface: 250.729	Negative charged surface: 278.216	Volume: 275.875
Hydrophobic surface: 454.093	Hydrophilic surface: 74.852

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.