MMsINC Database Search


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

MMsINC code: MMs00001339

Type: Neutral
Formula: C₉H₁₀INO₂

SMILES:

Ic1cc(ccc1)C(N)CC(O)=O

InChI:

InChI=1/C9H10INO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5295 kcal/mol

Physical Properties
Molecular Weight: 291.088 g/mol	logS: -1.91908	SlogP: 1.8612	Reactive groups: 0

Topological Properties
Globularity: 0.110885	Sterimol/B1: 2.41098	Sterimol/B2: 3.17784	Sterimol/B3: 3.43305
Sterimol/B4: 6.52077	Sterimol/L: 12.2106

Surface and Volume Properties
Accessible surface: 402.268	Positive charged surface: 182.917	Negative charged surface: 219.351	Volume: 192.875
Hydrophobic surface: 266.795	Hydrophilic surface: 135.473

Pharmacophoric Properties
Hydrogen bond donors: 3	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.