MMsINC Database Search


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MMsINC code: MMs00869979

Type: Neutral
Formula: C₁₉H₂₁IO₃

SMILES:

Ic1cc(ccc1)C(Oc1ccc(OCCCCCC)cc1)=O

InChI:

InChI=1/C19H21IO3/c1-2-3-4-5-13-22-17-9-11-18(12-10-17)23-19(21)15-7-6-8-16(20)14-15/h6-12,14H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.311 kcal/mol

Physical Properties
Molecular Weight: 424.278 g/mol	logS: -6.61548	SlogP: 5.4695	Reactive groups: 0

Topological Properties
Globularity: 0.0236231	Sterimol/B1: 3.13837	Sterimol/B2: 3.29843	Sterimol/B3: 4.74154
Sterimol/B4: 5.47745	Sterimol/L: 22.0752

Surface and Volume Properties
Accessible surface: 670.939	Positive charged surface: 377.957	Negative charged surface: 292.982	Volume: 343.875
Hydrophobic surface: 611.012	Hydrophilic surface: 59.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.