MMsINC Database Search


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MMsINC code: MMs01726873

Type: Neutral
Formula: C₁₉H₂₉IO₂

SMILES:

Ic1ccc(cc1)C(CCCCCCCCC(OCC)=O)C

InChI:

InChI=1/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8003 kcal/mol

Physical Properties
Molecular Weight: 416.343 g/mol	logS: -7.15049	SlogP: 6.0786	Reactive groups: 1

Topological Properties
Globularity: 0.0248953	Sterimol/B1: 3.50236	Sterimol/B2: 3.55594	Sterimol/B3: 4.04065
Sterimol/B4: 4.90884	Sterimol/L: 24.8453

Surface and Volume Properties
Accessible surface: 699.264	Positive charged surface: 441.25	Negative charged surface: 258.013	Volume: 360.5
Hydrophobic surface: 617.235	Hydrophilic surface: 82.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.