MMsINC Database Search


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

MMsINC code: MMs00548112

Type: Neutral
Formula: C₁₆H₁₀INO₄

SMILES:

Ic1ccc(cc1C(O)=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10INO4/c17-13-6-5-9(7-12(13)16(21)22)8-18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H,8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4461 kcal/mol

Physical Properties
Molecular Weight: 407.163 g/mol	logS: -4.66355	SlogP: 3.052	Reactive groups: 0

Topological Properties
Globularity: 0.119916	Sterimol/B1: 3.53295	Sterimol/B2: 4.01242	Sterimol/B3: 4.87951
Sterimol/B4: 5.64837	Sterimol/L: 14.7799

Surface and Volume Properties
Accessible surface: 530.167	Positive charged surface: 244.618	Negative charged surface: 285.548	Volume: 284.125
Hydrophobic surface: 371.689	Hydrophilic surface: 158.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00548113
CHEMBLOCK-ZINC04343514