MMsINC Database Search


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MMsINC code: MMs02402383

Type: Neutral
Formula: C₂₁H₂₄INO₅

SMILES:

Ic1cc-2c(cc1OC)C(NC(=O)C)CCc1c-2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H24INO5/c1-11(24)23-16-7-6-12-8-18(26-3)20(27-4)21(28-5)19(12)14-9-15(22)17(25-2)10-13(14)16/h8-10,16H,6-7H2,1-5H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.525 kcal/mol

Physical Properties
Molecular Weight: 497.329 g/mol	logS: -5.54343	SlogP: 4.21147	Reactive groups: 0

Topological Properties
Globularity: 0.192505	Sterimol/B1: 2.51636	Sterimol/B2: 2.57345	Sterimol/B3: 6.79938
Sterimol/B4: 9.13009	Sterimol/L: 15.2498

Surface and Volume Properties
Accessible surface: 658.383	Positive charged surface: 470.262	Negative charged surface: 186.711	Volume: 391.75
Hydrophobic surface: 604.677	Hydrophilic surface: 53.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.