MMsINC Database Search


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MMsINC code: MMs02843495

Type: Neutral
Formula: C₁₃H₁₇IO₃

SMILES:

Ic1ccc(cc1)COC(OCCCCC)=O

InChI:

InChI=1/C13H17IO3/c1-2-3-4-9-16-13(15)17-10-11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1922 kcal/mol

Physical Properties
Molecular Weight: 348.18 g/mol	logS: -4.39437	SlogP: 4.401	Reactive groups: 0

Topological Properties
Globularity: 0.0433137	Sterimol/B1: 3.63168	Sterimol/B2: 3.63273	Sterimol/B3: 3.97919
Sterimol/B4: 4.10084	Sterimol/L: 19.7724

Surface and Volume Properties
Accessible surface: 553.319	Positive charged surface: 310.077	Negative charged surface: 243.242	Volume: 264.625
Hydrophobic surface: 466.913	Hydrophilic surface: 86.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.