MMsINC Database Search


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MMsINC code: MMs00794736

Type: Neutral
Formula: C₁₅H₁₃IO₃

SMILES:

Ic1cc(ccc1)COc1c(cccc1OC)C=O

InChI:

InChI=1/C15H13IO3/c1-18-14-7-3-5-12(9-17)15(14)19-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3415 kcal/mol

Physical Properties
Molecular Weight: 368.17 g/mol	logS: -4.25117	SlogP: 3.9577	Reactive groups: 1

Topological Properties
Globularity: 0.0235945	Sterimol/B1: 2.44797	Sterimol/B2: 2.57924	Sterimol/B3: 3.00413
Sterimol/B4: 8.72739	Sterimol/L: 14.6617

Surface and Volume Properties
Accessible surface: 512.623	Positive charged surface: 261.881	Negative charged surface: 250.742	Volume: 272.75
Hydrophobic surface: 443.454	Hydrophilic surface: 69.169

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.