MMsINC Database Search


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MMsINC code: MMs00021749

Type: Neutral
Formula: C₈H₇IO

SMILES:

Ic1ccccc1C(=O)C

InChI:

InChI=1/C8H7IO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4612 kcal/mol

Physical Properties
Molecular Weight: 246.047 g/mol	logS: -2.68867	SlogP: 2.4938	Reactive groups: 0

Topological Properties
Globularity: 0.0202364	Sterimol/B1: 2.34914	Sterimol/B2: 2.5125	Sterimol/B3: 3.62467
Sterimol/B4: 5.99902	Sterimol/L: 10.0478

Surface and Volume Properties
Accessible surface: 338.393	Positive charged surface: 143.342	Negative charged surface: 195.052	Volume: 157.75
Hydrophobic surface: 312.262	Hydrophilic surface: 26.131

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.