MMsINC Database Search


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MMsINC code: MMs00648909

Type: Neutral
Formula: C₁₅H₁₂INO₃

SMILES:

Ic1ccc(cc1)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H12INO3/c1-20-15(19)11-4-8-13(9-5-11)17-14(18)10-2-6-12(16)7-3-10/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.717 kcal/mol

Physical Properties
Molecular Weight: 381.169 g/mol	logS: -4.72812	SlogP: 3.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0122805	Sterimol/B1: 2.50573	Sterimol/B2: 2.73697	Sterimol/B3: 2.91422
Sterimol/B4: 5.00008	Sterimol/L: 19.0645

Surface and Volume Properties
Accessible surface: 536.457	Positive charged surface: 265.344	Negative charged surface: 271.114	Volume: 277.125
Hydrophobic surface: 458.874	Hydrophilic surface: 77.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.