MMsINC Database Search


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MMsINC code: MMs02997115

Type: Neutral
Formula: C₂₂H₁₇IO₂

SMILES:

Ic1cc2c(cccc2)c(-c2c3c(ccc2OC)cccc3)c1OC

InChI:

InChI=1/C22H17IO2/c1-24-19-12-11-14-7-3-5-9-16(14)20(19)21-17-10-6-4-8-15(17)13-18(23)22(21)25-2/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.392 kcal/mol

Physical Properties
Molecular Weight: 440.28 g/mol	logS: -8.6593	SlogP: 6.2818	Reactive groups: 0

Topological Properties
Globularity: 0.441514	Sterimol/B1: 2.21921	Sterimol/B2: 2.85031	Sterimol/B3: 8.19229
Sterimol/B4: 8.58493	Sterimol/L: 12.8699

Surface and Volume Properties
Accessible surface: 584.83	Positive charged surface: 312.775	Negative charged surface: 259.136	Volume: 349.125
Hydrophobic surface: 578.155	Hydrophilic surface: 6.6750000000001

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.