MMsINC Database Search


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MMsINC code: MMs02415906

Type: Neutral
Formula: C₁₄H₁₀I₂O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.404 kcal/mol

Physical Properties
Molecular Weight: 496.038 g/mol	logS: -4.81955	SlogP: 4.02077	Reactive groups: 0

Topological Properties
Globularity: 0.0858324	Sterimol/B1: 3.68149	Sterimol/B2: 4.42044	Sterimol/B3: 5.05224
Sterimol/B4: 5.46069	Sterimol/L: 15.6489

Surface and Volume Properties
Accessible surface: 537.814	Positive charged surface: 231.483	Negative charged surface: 306.331	Volume: 288.75
Hydrophobic surface: 391.132	Hydrophilic surface: 146.682

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02415907
NCID-ZINC04916688