MMsINC Database Search


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MMsINC code: MMs02415907

Type: Ionized
Formula: C₁₄H₉I₂O₄-

SMILES:

Ic1cc(cc(I)c1Oc1ccc(O)cc1)CC(=O)[O-]

InChI:

InChI=1/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8495 kcal/mol

Physical Properties
Molecular Weight: 495.03 g/mol	logS: -5.08	SlogP: 2.68607	Reactive groups: 0

Topological Properties
Globularity: 0.102565	Sterimol/B1: 3.24748	Sterimol/B2: 4.6857	Sterimol/B3: 5.42409
Sterimol/B4: 5.43432	Sterimol/L: 15.0069

Surface and Volume Properties
Accessible surface: 533.551	Positive charged surface: 188.617	Negative charged surface: 344.934	Volume: 288.75
Hydrophobic surface: 397.984	Hydrophilic surface: 135.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02415906
NCID-ZINC04916688