MMsINC Database Search


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MMsINC code: MMs00005630

Type: Neutral
Formula: C₉H₉IO₂

SMILES:

Ic1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6745 kcal/mol

Physical Properties
Molecular Weight: 276.073 g/mol	logS: -3.08534	SlogP: 2.4679	Reactive groups: 0

Topological Properties
Globularity: 0.0168179	Sterimol/B1: 2.37536	Sterimol/B2: 2.3762	Sterimol/B3: 3.26945
Sterimol/B4: 4.53511	Sterimol/L: 14.2369

Surface and Volume Properties
Accessible surface: 405.053	Positive charged surface: 193.409	Negative charged surface: 211.645	Volume: 184.25
Hydrophobic surface: 344.1	Hydrophilic surface: 60.953

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.