MMsINC Database Search


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

MMsINC code: MMs02320411

Type: Neutral
Formula: C₁₀H₁₀INO₄

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)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0407 kcal/mol

Physical Properties
Molecular Weight: 335.097 g/mol	logS: -3.3299	SlogP: 2.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0488227	Sterimol/B1: 2.33053	Sterimol/B2: 3.43251	Sterimol/B3: 4.19676
Sterimol/B4: 5.31573	Sterimol/L: 13.8233

Surface and Volume Properties
Accessible surface: 451.857	Positive charged surface: 223.955	Negative charged surface: 227.902	Volume: 219.125
Hydrophobic surface: 267.023	Hydrophilic surface: 184.834

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

MMs02320412
NCID-ZINC01687715