MMsINC Database Search


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MMsINC code: MMs00755582

Type: Neutral
Formula: C₁₇H₂₁INO₄P

SMILES:

Ic1ccc(NC(P(OCC)(OCC)=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C17H21INO4P/c1-3-22-24(21,23-4-2)17(13-5-11-16(20)12-6-13)19-15-9-7-14(18)8-10-15/h5-12,17,19-20H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5082 kcal/mol

Physical Properties
Molecular Weight: 461.236 g/mol	logS: -4.1348	SlogP: 4.3989	Reactive groups: 0

Topological Properties
Globularity: 0.180067	Sterimol/B1: 2.51448	Sterimol/B2: 3.08652	Sterimol/B3: 4.85758
Sterimol/B4: 9.12345	Sterimol/L: 15.8123

Surface and Volume Properties
Accessible surface: 649.247	Positive charged surface: 358.59	Negative charged surface: 290.657	Volume: 353
Hydrophobic surface: 525.2	Hydrophilic surface: 124.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.