MMsINC Database Search


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MMsINC code: MMs02417053

Type: Neutral
Formula: C₁₈H₁₄I₂O₃

SMILES:

Ic1cc(cc(I)c1O)C(=O)c1c2c(oc1C(C)C)cccc2

InChI:

InChI=1/C18H14I2O3/c1-9(2)18-15(11-5-3-4-6-14(11)23-18)16(21)10-7-12(19)17(22)13(20)8-10/h3-9,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2985 kcal/mol

Physical Properties
Molecular Weight: 532.115 g/mol	logS: -7.24104	SlogP: 5.702	Reactive groups: 0

Topological Properties
Globularity: 0.210001	Sterimol/B1: 2.82895	Sterimol/B2: 4.4516	Sterimol/B3: 5.66861
Sterimol/B4: 9.02642	Sterimol/L: 14.2451

Surface and Volume Properties
Accessible surface: 595.876	Positive charged surface: 237.26	Negative charged surface: 355.249	Volume: 336
Hydrophobic surface: 489.445	Hydrophilic surface: 106.431

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.