MMsINC Database Search


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MMsINC code: MMs03545541

Type: Neutral
Formula: C₁₄H₁₁INO₃P

SMILES:

Ic1cc2c([nH]cc2OP(O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C14H11INO3P/c15-10-6-7-13-12(8-10)14(9-16-13)19-20(17,18)11-4-2-1-3-5-11/h1-9,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8633 kcal/mol

Physical Properties
Molecular Weight: 399.124 g/mol	logS: -4.07356	SlogP: 2.592	Reactive groups: 0

Topological Properties
Globularity: 0.058708	Sterimol/B1: 3.19135	Sterimol/B2: 3.7701	Sterimol/B3: 5.24367
Sterimol/B4: 5.56334	Sterimol/L: 14.9523

Surface and Volume Properties
Accessible surface: 527.298	Positive charged surface: 215.209	Negative charged surface: 308.462	Volume: 276.75
Hydrophobic surface: 413.807	Hydrophilic surface: 113.491

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.