MMsINC Database Search


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

ACROSORGANICS-ZINC00090931

MMsINC code: MMs00003924

Type: Neutral
Formula: C₇H₅IO₂

SMILES:

Ic1ccccc1C(O)=O

InChI:

InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2368 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 248.019 g/mol	logS: -2.3458	SlogP: 1.9894	Reactive groups: 0

Topological Properties
Globularity: 2.12083e-07	Sterimol/B1: 2.35606	Sterimol/B2: 2.35994	Sterimol/B3: 2.46182
Sterimol/B4: 6.77959	Sterimol/L: 9.82788

Surface and Volume Properties
Accessible surface: 327.147	Positive charged surface: 135.404	Negative charged surface: 191.743	Volume: 149.75
Hydrophobic surface: 245.502	Hydrophilic surface: 81.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00003925
ACROSORGANICS-ZINC00090931