MMsINC Database Search


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MMsINC code: MMs00638945

Type: Neutral
Formula: C₁₅H₁₃IO₂

SMILES:

Ic1ccccc1C(Oc1ccc(cc1)CC)=O

InChI:

InChI=1/C15H13IO2/c1-2-11-7-9-12(10-8-11)18-15(17)13-5-3-4-6-14(13)16/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9312 kcal/mol

Physical Properties
Molecular Weight: 352.171 g/mol	logS: -5.4796	SlogP: 4.07277	Reactive groups: 0

Topological Properties
Globularity: 0.0482258	Sterimol/B1: 2.64132	Sterimol/B2: 3.30504	Sterimol/B3: 3.97531
Sterimol/B4: 5.86179	Sterimol/L: 16.4119

Surface and Volume Properties
Accessible surface: 504.348	Positive charged surface: 253.619	Negative charged surface: 250.729	Volume: 262.375
Hydrophobic surface: 466.99	Hydrophilic surface: 37.358

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.