MMsINC Database Search


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MMsINC code: MMs02406778

Type: Ionized
Formula: C₁₄H₉I₂O₃-

SMILES:

Ic1cc(cc(I)c1O)Cc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10I2O3/c15-11-6-8(7-12(16)13(11)17)5-9-3-1-2-4-10(9)14(18)19/h1-4,6-7,17H,5H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6766 kcal/mol

Physical Properties
Molecular Weight: 479.031 g/mol	logS: -5.3522	SlogP: 2.55567	Reactive groups: 0

Topological Properties
Globularity: 0.148554	Sterimol/B1: 2.52902	Sterimol/B2: 4.56567	Sterimol/B3: 6.11736
Sterimol/B4: 6.85434	Sterimol/L: 13.1932

Surface and Volume Properties
Accessible surface: 522.497	Positive charged surface: 163.441	Negative charged surface: 359.056	Volume: 282.125
Hydrophobic surface: 415.907	Hydrophilic surface: 106.59

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:

MMs02406777
NCID-ZINC04792453