MMsINC Database Search


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MMsINC code: MMs02727010

Type: Neutral
Formula: C₁₅H₁₁IO₄

SMILES:

Ic1cc(ccc1)C(Oc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C15H11IO4/c1-19-15(18)12-7-2-3-8-13(12)20-14(17)10-5-4-6-11(16)9-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5481 kcal/mol

Physical Properties
Molecular Weight: 382.153 g/mol	logS: -4.87219	SlogP: 3.297	Reactive groups: 0

Topological Properties
Globularity: 0.111355	Sterimol/B1: 2.25187	Sterimol/B2: 3.77753	Sterimol/B3: 5.50856
Sterimol/B4: 8.76506	Sterimol/L: 14.0558

Surface and Volume Properties
Accessible surface: 534.502	Positive charged surface: 269.313	Negative charged surface: 265.19	Volume: 273.875
Hydrophobic surface: 483.539	Hydrophilic surface: 50.963

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.