MMsINC Database Search


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MMsINC code: MMs01726869

Type: Neutral
Formula: C₁₉H₂₉IO₂

SMILES:

Ic1cc(ccc1)C(CCCCCCCCC(OCC)=O)C

InChI:

InChI=1/C19H29IO2/c1-3-22-19(21)14-9-7-5-4-6-8-11-16(2)17-12-10-13-18(20)15-17/h10,12-13,15-16H,3-9,11,14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6615 kcal/mol

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

Topological Properties
Globularity: 0.0266434	Sterimol/B1: 3.69328	Sterimol/B2: 3.84146	Sterimol/B3: 4.39082
Sterimol/B4: 5.43719	Sterimol/L: 23.1215

Surface and Volume Properties
Accessible surface: 694.036	Positive charged surface: 441.764	Negative charged surface: 252.272	Volume: 361.25
Hydrophobic surface: 611.292	Hydrophilic surface: 82.744

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.