MMsINC Database Search


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MMsINC code: MMs02623023

Type: Neutral
Formula: C₂₀H₁₅IO₂

SMILES:

Ic1cc(ccc1)C(Oc1ccc(cc1)-c1ccc(cc1)C)=O

InChI:

InChI=1/C20H15IO2/c1-14-5-7-15(8-6-14)16-9-11-19(12-10-16)23-20(22)17-3-2-4-18(21)13-17/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.419 kcal/mol

Physical Properties
Molecular Weight: 414.242 g/mol	logS: -7.39076	SlogP: 5.48582	Reactive groups: 0

Topological Properties
Globularity: 0.030227	Sterimol/B1: 3.21171	Sterimol/B2: 3.2996	Sterimol/B3: 4.40367
Sterimol/B4: 4.8016	Sterimol/L: 19.3283

Surface and Volume Properties
Accessible surface: 602.507	Positive charged surface: 261.847	Negative charged surface: 330.098	Volume: 324.75
Hydrophobic surface: 571.786	Hydrophilic surface: 30.721

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.