MMsINC Database Search


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

MMsINC code: MMs01440682

Type: Neutral
Formula: C₁₄H₁₁IO₅

SMILES:

Ic1cc(ccc1)C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C14H11IO5/c1-18-14(17)12-6-5-11(20-12)8-19-13(16)9-3-2-4-10(15)7-9/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6424 kcal/mol

Physical Properties
Molecular Weight: 386.141 g/mol	logS: -4.81225	SlogP: 3.2942	Reactive groups: 0

Topological Properties
Globularity: 0.0745289	Sterimol/B1: 2.44575	Sterimol/B2: 3.96132	Sterimol/B3: 5.52207
Sterimol/B4: 6.12318	Sterimol/L: 16.316

Surface and Volume Properties
Accessible surface: 561.018	Positive charged surface: 279.907	Negative charged surface: 281.111	Volume: 270
Hydrophobic surface: 457.135	Hydrophilic surface: 103.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.