MMsINC Database Search


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MMsINC code: MMs01794084

Type: Neutral
Formula: C₁₄H₁₃IO₃

SMILES:

Ic1c2OC(=O)C(C)=C(c2ccc1OCC=C)C

InChI:

InChI=1/C14H13IO3/c1-4-7-17-11-6-5-10-8(2)9(3)14(16)18-13(10)12(11)15/h4-6H,1,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.529 kcal/mol

Physical Properties
Molecular Weight: 356.159 g/mol	logS: -4.65648	SlogP: 3.5684	Reactive groups: 0

Topological Properties
Globularity: 0.0180063	Sterimol/B1: 2.02185	Sterimol/B2: 2.57389	Sterimol/B3: 2.68255
Sterimol/B4: 7.80384	Sterimol/L: 15.5853

Surface and Volume Properties
Accessible surface: 496.921	Positive charged surface: 244.502	Negative charged surface: 252.419	Volume: 259.875
Hydrophobic surface: 387.805	Hydrophilic surface: 109.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.