MMsINC Database Search


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MMsINC code: MMs00745256

Type: Neutral
Formula: C₁₇H₁₉IO₄

SMILES:

Ic1ccc(OCCOCCOc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H19IO4/c1-19-15-6-8-17(9-7-15)22-13-11-20-10-12-21-16-4-2-14(18)3-5-16/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9043 kcal/mol

Physical Properties
Molecular Weight: 414.239 g/mol	logS: -4.46452	SlogP: 3.7742	Reactive groups: 0

Topological Properties
Globularity: 0.0732779	Sterimol/B1: 3.29807	Sterimol/B2: 4.2675	Sterimol/B3: 4.77991
Sterimol/B4: 6.89118	Sterimol/L: 19.4781

Surface and Volume Properties
Accessible surface: 640.207	Positive charged surface: 393.155	Negative charged surface: 247.052	Volume: 322
Hydrophobic surface: 616.029	Hydrophilic surface: 24.178

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: 1

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Ions/Tautomers related molecules: no related molecules available.