MMsINC Database Search


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MMsINC code: MMs00498748

Type: Neutral
Formula: C₁₁H₁₁IO₄

SMILES:

Ic1cc(cc(OCC)c1OC(=O)C)C=O

InChI:

InChI=1/C11H11IO4/c1-3-15-10-5-8(6-13)4-9(12)11(10)16-7(2)14/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6558 kcal/mol

Physical Properties
Molecular Weight: 334.109 g/mol	logS: -3.11362	SlogP: 2.4277	Reactive groups: 1

Topological Properties
Globularity: 0.0549939	Sterimol/B1: 2.41497	Sterimol/B2: 2.9798	Sterimol/B3: 3.33864
Sterimol/B4: 10.1474	Sterimol/L: 12.1714

Surface and Volume Properties
Accessible surface: 469.465	Positive charged surface: 245.941	Negative charged surface: 223.524	Volume: 229
Hydrophobic surface: 346.714	Hydrophilic surface: 122.751

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.