MMsINC Database Search


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MMsINC code: MMs00716418

Type: Neutral
Formula: C₁₂H₁₁IO₃

SMILES:

Ic1cc(cc(OCC)c1OCC#C)C=O

InChI:

InChI=1/C12H11IO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h1,6-8H,4-5H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0194 kcal/mol

Physical Properties
Molecular Weight: 330.121 g/mol	logS: -3.72913	SlogP: 2.51441	Reactive groups: 1

Topological Properties
Globularity: 0.0440083	Sterimol/B1: 2.4021	Sterimol/B2: 2.80982	Sterimol/B3: 2.89773
Sterimol/B4: 10.1541	Sterimol/L: 13.7723

Surface and Volume Properties
Accessible surface: 479.425	Positive charged surface: 230.854	Negative charged surface: 248.571	Volume: 237.75
Hydrophobic surface: 362.129	Hydrophilic surface: 117.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.