MMsINC Database Search


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MMsINC code: MMs02281651

Type: Neutral
Formula: C₁₄H₁₅IO

SMILES:

I\C(\C(=O)c1ccccc1)=C\1/CCCC/1C

InChI:

InChI=1/C14H15IO/c1-10-6-5-9-12(10)13(15)14(16)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3/b13-12-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.88 kcal/mol

Physical Properties
Molecular Weight: 326.177 g/mol	logS: -5.53736	SlogP: 4.4873	Reactive groups: 1

Topological Properties
Globularity: 0.0859086	Sterimol/B1: 2.33967	Sterimol/B2: 2.96552	Sterimol/B3: 4.59148
Sterimol/B4: 5.35043	Sterimol/L: 13.6369

Surface and Volume Properties
Accessible surface: 454.361	Positive charged surface: 255.994	Negative charged surface: 198.366	Volume: 244.75
Hydrophobic surface: 410.036	Hydrophilic surface: 44.325

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.