MMsINC Database Search


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

MMsINC code: MMs03801519

Type: Neutral
Formula: C₁₁H₁₁IN₂O₂

SMILES:

Ic1cc2[nH]cc(c2cc1)CC(N)C(O)=O

InChI:

InChI=1/C11H11IN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0072 kcal/mol

Physical Properties
Molecular Weight: 330.125 g/mol	logS: -2.38853	SlogP: 1.72687	Reactive groups: 0

Topological Properties
Globularity: 0.0600567	Sterimol/B1: 2.53235	Sterimol/B2: 2.67583	Sterimol/B3: 3.45273
Sterimol/B4: 6.20007	Sterimol/L: 14.7439

Surface and Volume Properties
Accessible surface: 451.384	Positive charged surface: 218.415	Negative charged surface: 228.257	Volume: 227.375
Hydrophobic surface: 270.477	Hydrophilic surface: 180.907

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.