MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01587875

Type: Neutral
Formula: C₁₇H₂₂INO₃

SMILES:

Ic1ccc(cc1)C(OC(C(=O)N1C(CCCC1C)C)C)=O

InChI:

InChI=1/C17H22INO3/c1-11-5-4-6-12(2)19(11)16(20)13(3)22-17(21)14-7-9-15(18)10-8-14/h7-13H,4-6H2,1-3H3/t11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2874 kcal/mol

Physical Properties
Molecular Weight: 415.271 g/mol	logS: -4.56049	SlogP: 3.626	Reactive groups: 0

Topological Properties
Globularity: 0.0810697	Sterimol/B1: 2.28842	Sterimol/B2: 3.56918	Sterimol/B3: 4.04697
Sterimol/B4: 6.79205	Sterimol/L: 17.5906

Surface and Volume Properties
Accessible surface: 580.867	Positive charged surface: 314.993	Negative charged surface: 265.874	Volume: 326.875
Hydrophobic surface: 485.92	Hydrophilic surface: 94.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.