MMsINC Database Search


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

MMsINC code: MMs02605615

Type: Ionized
Formula: C₁₅H₁₀I₂NO₂-

SMILES:

Ic1cc2c3cc(I)ccc3n(c2cc1)CCC(=O)[O-]

InChI:

InChI=1/C15H11I2NO2/c16-9-1-3-13-11(7-9)12-8-10(17)2-4-14(12)18(13)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3195 kcal/mol

Physical Properties
Molecular Weight: 490.058 g/mol	logS: -5.53672	SlogP: 3.4101	Reactive groups: 0

Topological Properties
Globularity: 0.06333	Sterimol/B1: 2.61206	Sterimol/B2: 3.39321	Sterimol/B3: 3.41629
Sterimol/B4: 10.2754	Sterimol/L: 12.8335

Surface and Volume Properties
Accessible surface: 541.282	Positive charged surface: 160.873	Negative charged surface: 368.411	Volume: 292.5
Hydrophobic surface: 445.321	Hydrophilic surface: 95.961

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

Parent related molecule:

MMs02605614
OTAVA-ZINC06143203