MMsINC Database Search


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MMsINC code: MMs03444952

Type: Neutral
Formula: C₁₇H₁₉IO₂

SMILES:

ICC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C17H19IO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2,11H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0789 kcal/mol

Physical Properties
Molecular Weight: 382.241 g/mol	logS: -5.23865	SlogP: 4.8102	Reactive groups: 1

Topological Properties
Globularity: 0.255625	Sterimol/B1: 2.98012	Sterimol/B2: 4.51143	Sterimol/B3: 5.54346
Sterimol/B4: 7.3378	Sterimol/L: 12.9454

Surface and Volume Properties
Accessible surface: 518.881	Positive charged surface: 295.795	Negative charged surface: 223.086	Volume: 298.25
Hydrophobic surface: 395.473	Hydrophilic surface: 123.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.