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ACROSORGANICS-ZINC00167246

MMsINC code: MMs00006425

Type: Neutral
Formula: C₇H₅IO₂

SMILES:

Ic1ccc(cc1)C(O)=O

InChI:

InChI=1/C7H5IO2/c8-6-3-1-5(2-4-6)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)=22.4773 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: 2.30517e-07	Sterimol/B1: 2.3569	Sterimol/B2: 2.3591	Sterimol/B3: 2.4745
Sterimol/B4: 5.01724	Sterimol/L: 11.72

Surface and Volume Properties
Accessible surface: 336.417	Positive charged surface: 125.82	Negative charged surface: 210.597	Volume: 150.625
Hydrophobic surface: 241.57	Hydrophilic surface: 94.847

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

MMs00006426
ACROSORGANICS-ZINC00167246