MMsINC Database Search


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MMsINC code: MMs01579088

Type: Neutral
Formula: C₁₅H₁₄INO₃

SMILES:

Ic1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8221 kcal/mol

Physical Properties
Molecular Weight: 383.185 g/mol	logS: -4.47359	SlogP: 3.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0123045	Sterimol/B1: 2.51406	Sterimol/B2: 2.99956	Sterimol/B3: 3.75976
Sterimol/B4: 3.79773	Sterimol/L: 20.4713

Surface and Volume Properties
Accessible surface: 552.765	Positive charged surface: 298.853	Negative charged surface: 253.912	Volume: 282.75
Hydrophobic surface: 487.843	Hydrophilic surface: 64.922

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.