MMsINC Database Search


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MMsINC code: MMs02784820

Type: Neutral
Formula: C₁₆H₁₉IO₄

SMILES:

Ic1oc(cc1)C1OC(=O)C(C)(C)C(=O)C12CCCCC2

InChI:

InChI=1/C16H19IO4/c1-15(2)13(18)16(8-4-3-5-9-16)12(21-14(15)19)10-6-7-11(17)20-10/h6-7,12H,3-5,8-9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2002 kcal/mol

Physical Properties
Molecular Weight: 402.228 g/mol	logS: -5.31569	SlogP: 4.1234	Reactive groups: 0

Topological Properties
Globularity: 0.266151	Sterimol/B1: 2.4977	Sterimol/B2: 2.75432	Sterimol/B3: 4.90472
Sterimol/B4: 7.41336	Sterimol/L: 13.0474

Surface and Volume Properties
Accessible surface: 493.866	Positive charged surface: 251.399	Negative charged surface: 242.467	Volume: 294.75
Hydrophobic surface: 404.15	Hydrophilic surface: 89.716

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

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Ions/Tautomers related molecules: no related molecules available.