MMsINC Database Search


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

MMsINC code: MMs00015066

Type: Neutral
Formula: C₉H₁₀INO₂

SMILES:

Ic1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9131 kcal/mol

Physical Properties
Molecular Weight: 291.088 g/mol	logS: -2.09863	SlogP: 1.24557	Reactive groups: 0

Topological Properties
Globularity: 0.0814073	Sterimol/B1: 2.41927	Sterimol/B2: 2.99802	Sterimol/B3: 3.12164
Sterimol/B4: 4.81112	Sterimol/L: 13.6283

Surface and Volume Properties
Accessible surface: 412.741	Positive charged surface: 193.488	Negative charged surface: 219.253	Volume: 195.125
Hydrophobic surface: 270.973	Hydrophilic surface: 141.768

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.