MMsINC Database Search


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MMsINC code: MMs02974773

Type: Neutral
Formula: C₂₀H₂₃IO₄

SMILES:

Ic1ccccc1OCCOCCOc1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C20H23IO4/c1-3-6-16-9-10-19(20(15-16)22-2)25-14-12-23-11-13-24-18-8-5-4-7-17(18)21/h3-10,15H,11-14H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.567 kcal/mol

Physical Properties
Molecular Weight: 454.304 g/mol	logS: -5.89161	SlogP: 4.8073	Reactive groups: 0

Topological Properties
Globularity: 0.128448	Sterimol/B1: 3.22543	Sterimol/B2: 4.541	Sterimol/B3: 7.00951
Sterimol/B4: 7.02074	Sterimol/L: 18.9247

Surface and Volume Properties
Accessible surface: 712.984	Positive charged surface: 448.825	Negative charged surface: 264.159	Volume: 370.75
Hydrophobic surface: 682.031	Hydrophilic surface: 30.953

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.