MMsINC Database Search


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MMsINC code: MMs02974700

Type: Neutral
Formula: C₂₁H₂₅IO₄

SMILES:

Ic1cc(ccc1OCCOCCOc1ccc(cc1OC)CC=C)C

InChI:

InChI=1/C21H25IO4/c1-4-5-17-7-9-20(21(15-17)23-3)26-13-11-24-10-12-25-19-8-6-16(2)14-18(19)22/h4,6-9,14-15H,1,5,10-13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.234 kcal/mol

Physical Properties
Molecular Weight: 468.331 g/mol	logS: -6.41005	SlogP: 4.81109	Reactive groups: 0

Topological Properties
Globularity: 0.107868	Sterimol/B1: 2.83654	Sterimol/B2: 5.67932	Sterimol/B3: 5.74193
Sterimol/B4: 8.59779	Sterimol/L: 18.1426

Surface and Volume Properties
Accessible surface: 735.127	Positive charged surface: 477.295	Negative charged surface: 257.831	Volume: 388.75
Hydrophobic surface: 673.568	Hydrophilic surface: 61.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.