MMsINC Database Search


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MMsINC code: MMs03034583

Type: Neutral
Formula: C₁₂H₁₆INO₄

SMILES:

ICC(=O)NCCc1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C12H16INO4/c1-17-9-5-8(3-4-14-11(15)7-13)6-10(18-2)12(9)16/h5-6,16H,3-4,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6887 kcal/mol

Physical Properties
Molecular Weight: 365.167 g/mol	logS: -3.13956	SlogP: 1.50307	Reactive groups: 1

Topological Properties
Globularity: 0.0612544	Sterimol/B1: 2.3506	Sterimol/B2: 3.24609	Sterimol/B3: 3.96698
Sterimol/B4: 9.50839	Sterimol/L: 15.7929

Surface and Volume Properties
Accessible surface: 537.096	Positive charged surface: 355.9	Negative charged surface: 181.195	Volume: 264.75
Hydrophobic surface: 426.08	Hydrophilic surface: 111.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.