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ACROSORGANICS-ZINC00167226

MMsINC code: MMs00006421

Type: Neutral
Formula: C₇H₅IO₂

SMILES:

Ic1cc(ccc1)C(O)=O

InChI:

InChI=1/C7H5IO2/c8-6-3-1-2-5(4-6)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)=20.1643 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: 2.27675e-07	Sterimol/B1: 2.35672	Sterimol/B2: 2.35928	Sterimol/B3: 2.50539
Sterimol/B4: 6.60765	Sterimol/L: 9.83639

Surface and Volume Properties
Accessible surface: 332.485	Positive charged surface: 124.249	Negative charged surface: 208.236	Volume: 150
Hydrophobic surface: 238.321	Hydrophilic surface: 94.164

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

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Ions/Tautomers related molecules

MMs00006422
ACROSORGANICS-ZINC00167226