MMsINC Database Search


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MMsINC code: MMs02324479

Type: Neutral
Formula: C₂₁H₁₇IO₆

SMILES:

Ic1cccc(C(OC)=O)c1-c1c(cccc1C(OC)=O)C#CC(OCC)=O

InChI:

InChI=1/C21H17IO6/c1-4-28-17(23)12-11-13-7-5-8-14(20(24)26-2)18(13)19-15(21(25)27-3)9-6-10-16(19)22/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3562 kcal/mol

Physical Properties
Molecular Weight: 492.265 g/mol	logS: -7.20342	SlogP: 3.44601	Reactive groups: 0

Topological Properties
Globularity: 0.256424	Sterimol/B1: 4.34908	Sterimol/B2: 5.3612	Sterimol/B3: 6.60139
Sterimol/B4: 6.67492	Sterimol/L: 16.7885

Surface and Volume Properties
Accessible surface: 668.781	Positive charged surface: 424.089	Negative charged surface: 244.692	Volume: 377.25
Hydrophobic surface: 573.246	Hydrophilic surface: 95.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.