MMsINC Database Search


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MMsINC code: MMs01112526

Type: Neutral
Formula: C₁₆H₁₅IO₄

SMILES:

Ic1cc(cc(OC)c1OCCOc1ccccc1)C=O

InChI:

InChI=1/C16H15IO4/c1-19-15-10-12(11-18)9-14(17)16(15)21-8-7-20-13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3253 kcal/mol

Physical Properties
Molecular Weight: 398.196 g/mol	logS: -4.32799	SlogP: 3.5701	Reactive groups: 1

Topological Properties
Globularity: 0.025929	Sterimol/B1: 2.26692	Sterimol/B2: 2.74054	Sterimol/B3: 3.59376
Sterimol/B4: 8.92262	Sterimol/L: 17.2885

Surface and Volume Properties
Accessible surface: 574.034	Positive charged surface: 330.679	Negative charged surface: 243.355	Volume: 299
Hydrophobic surface: 500.466	Hydrophilic surface: 73.568

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.