MMsINC Database Search


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MMsINC code: MMs02508474

Type: Neutral
Formula: C₁₄H₁₃I₂NO₃

SMILES:

Ic1cc(cc(I)c1Oc1ccc(O)cc1)C(O)CN

InChI:

InChI=1/C14H13I2NO3/c15-11-5-8(13(19)7-17)6-12(16)14(11)20-10-3-1-9(18)2-4-10/h1-6,13,18-19H,7,17H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8298 kcal/mol

Physical Properties
Molecular Weight: 497.07 g/mol	logS: -4.25106	SlogP: 3.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0946056	Sterimol/B1: 4.05843	Sterimol/B2: 4.14775	Sterimol/B3: 4.99271
Sterimol/B4: 5.72309	Sterimol/L: 14.7498

Surface and Volume Properties
Accessible surface: 544.279	Positive charged surface: 255.112	Negative charged surface: 289.167	Volume: 299.75
Hydrophobic surface: 392.685	Hydrophilic surface: 151.594

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.