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MMsINC code: MMs03843914

Type: Ionized
Formula: C₉H₁₂IN₂O₂+

SMILES:

Ic1ccc(cc1)CC([NH3+])C(=O)NO

InChI:

InChI=1/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0731 kcal/mol

Physical Properties
Molecular Weight: 307.111 g/mol	logS: -2.16035	SlogP: -0.05043	Reactive groups: 0

Topological Properties
Globularity: 0.10537	Sterimol/B1: 2.39985	Sterimol/B2: 3.1496	Sterimol/B3: 3.21286
Sterimol/B4: 4.7509	Sterimol/L: 14.6742

Surface and Volume Properties
Accessible surface: 431.769	Positive charged surface: 208.431	Negative charged surface: 223.338	Volume: 209.25
Hydrophobic surface: 264.092	Hydrophilic surface: 167.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03843913
PUBCHEM-ZINC06707115