MMsINC Database Search


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MMsINC code: MMs02381768

Type: Neutral
Formula: C₁₇H₁₂I₂O₃

SMILES:

Ic1cc(cc(I)c1O)C(=O)c1c2c(oc1CC)cccc2

InChI:

InChI=1/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5543 kcal/mol

Physical Properties
Molecular Weight: 518.088 g/mol	logS: -7.03927	SlogP: 5.14097	Reactive groups: 0

Topological Properties
Globularity: 0.174459	Sterimol/B1: 2.38228	Sterimol/B2: 3.96671	Sterimol/B3: 5.7017
Sterimol/B4: 8.68062	Sterimol/L: 14.7761

Surface and Volume Properties
Accessible surface: 578.893	Positive charged surface: 228.631	Negative charged surface: 347.922	Volume: 320.25
Hydrophobic surface: 486.987	Hydrophilic surface: 91.906

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.