MMsINC Database Search


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MMsINC code: MMs00005871

Type: Neutral
Formula: C₈H₇IO₂

SMILES:

Ic1ccccc1C(OC)=O

InChI:

InChI=1/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2994 kcal/mol

Physical Properties
Molecular Weight: 262.046 g/mol	logS: -2.75813	SlogP: 2.0778	Reactive groups: 0

Topological Properties
Globularity: 0.013299	Sterimol/B1: 2.37428	Sterimol/B2: 2.37583	Sterimol/B3: 3.61889
Sterimol/B4: 5.82876	Sterimol/L: 11.0849

Surface and Volume Properties
Accessible surface: 361.956	Positive charged surface: 189.437	Negative charged surface: 172.518	Volume: 168.25
Hydrophobic surface: 336.197	Hydrophilic surface: 25.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.