MMsINC Database Search


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MMsINC code: MMs02516060

Type: Neutral
Formula: C₁₁H₁₁IO

SMILES:

I\C=C(\C(=O)CC)/c1ccccc1

InChI:

InChI=1/C11H11IO/c1-2-11(13)10(8-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3218 kcal/mol

Physical Properties
Molecular Weight: 286.112 g/mol	logS: -3.98935	SlogP: 3.5505	Reactive groups: 1

Topological Properties
Globularity: 0.151686	Sterimol/B1: 2.54993	Sterimol/B2: 2.81087	Sterimol/B3: 3.7536
Sterimol/B4: 7.36557	Sterimol/L: 10.8408

Surface and Volume Properties
Accessible surface: 412.641	Positive charged surface: 200.814	Negative charged surface: 211.827	Volume: 206.75
Hydrophobic surface: 374.577	Hydrophilic surface: 38.064

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.