MMsINC Database Search


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MMsINC code: MMs01390421

Type: Neutral
Formula: C₁₈H₁₇IO₃

SMILES:

Ic1ccc(cc1)C(OCC(=O)c1c(cc(cc1C)C)C)=O

InChI:

InChI=1/C18H17IO3/c1-11-8-12(2)17(13(3)9-11)16(20)10-22-18(21)14-4-6-15(19)7-5-14/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3439 kcal/mol

Physical Properties
Molecular Weight: 408.235 g/mol	logS: -6.27914	SlogP: 4.25616	Reactive groups: 0

Topological Properties
Globularity: 0.057129	Sterimol/B1: 3.42216	Sterimol/B2: 4.18919	Sterimol/B3: 4.71037
Sterimol/B4: 4.80099	Sterimol/L: 19.4011

Surface and Volume Properties
Accessible surface: 593.62	Positive charged surface: 277.509	Negative charged surface: 316.111	Volume: 317.75
Hydrophobic surface: 531.461	Hydrophilic surface: 62.159

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.