MMsINC Database Search


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

MMsINC code: MMs02864392

Type: Ionized
Formula: C₁₀H₉INO₄-

SMILES:

IC(C(=O)Nc1cc(O)c(cc1)C(=O)[O-])C

InChI:

InChI=1/C10H10INO4/c1-5(11)9(14)12-6-2-3-7(10(15)16)8(13)4-6/h2-5,13H,1H3,(H,12,14)(H,15,16)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1385 kcal/mol

Physical Properties
Molecular Weight: 334.089 g/mol	logS: -3.59035	SlogP: 0.9376	Reactive groups: 0

Topological Properties
Globularity: 0.0243717	Sterimol/B1: 2.46178	Sterimol/B2: 3.52063	Sterimol/B3: 4.17035
Sterimol/B4: 4.681	Sterimol/L: 14.1163

Surface and Volume Properties
Accessible surface: 440.026	Positive charged surface: 174.445	Negative charged surface: 265.581	Volume: 217.75
Hydrophobic surface: 272.139	Hydrophilic surface: 167.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02864391
PUBCHEM-ZINC02044470