MMsINC Database Search


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MMsINC code: MMs02789207

Type: Neutral
Formula: C₁₆H₁₇IO₅

SMILES:

Ic1c2OC(=O)C=C(c2ccc1OC(CC)C(OCC)=O)C

InChI:

InChI=1/C16H17IO5/c1-4-11(16(19)20-5-2)21-12-7-6-10-9(3)8-13(18)22-15(10)14(12)17/h6-8,11H,4-5H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.144 kcal/mol

Physical Properties
Molecular Weight: 416.211 g/mol	logS: -5.40766	SlogP: 3.334	Reactive groups: 0

Topological Properties
Globularity: 0.0986546	Sterimol/B1: 2.19193	Sterimol/B2: 2.37322	Sterimol/B3: 5.8106
Sterimol/B4: 7.47539	Sterimol/L: 16.6169

Surface and Volume Properties
Accessible surface: 577.039	Positive charged surface: 318.412	Negative charged surface: 258.627	Volume: 306.25
Hydrophobic surface: 444.758	Hydrophilic surface: 132.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.