MMsINC Database Search


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

MMsINC code: MMs00663553

Type: Neutral
Formula: C₁₅H₁₄INO₅

SMILES:

Ic1cc(cc(OC)c1OCc1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C15H14INO5/c1-21-14-7-11(8-18)6-13(16)15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-7,18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9908 kcal/mol

Physical Properties
Molecular Weight: 415.183 g/mol	logS: -4.80631	SlogP: 3.8121	Reactive groups: 0

Topological Properties
Globularity: 0.0209976	Sterimol/B1: 2.39407	Sterimol/B2: 2.81468	Sterimol/B3: 2.98663
Sterimol/B4: 8.85813	Sterimol/L: 17.3007

Surface and Volume Properties
Accessible surface: 561.161	Positive charged surface: 288.728	Negative charged surface: 272.433	Volume: 295.625
Hydrophobic surface: 400.241	Hydrophilic surface: 160.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.