MMsINC Database Search


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MMsINC code: MMs02733862

Type: Neutral
Formula: C₈H₇IO₂

SMILES:

Ic1cc(ccc1O)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2746 kcal/mol

Physical Properties
Molecular Weight: 262.046 g/mol	logS: -2.32672	SlogP: 2.1994	Reactive groups: 0

Topological Properties
Globularity: 0.0223089	Sterimol/B1: 2.14801	Sterimol/B2: 2.56799	Sterimol/B3: 4.44246
Sterimol/B4: 5.02158	Sterimol/L: 10.635

Surface and Volume Properties
Accessible surface: 358.038	Positive charged surface: 151.328	Negative charged surface: 206.71	Volume: 165.5
Hydrophobic surface: 274.844	Hydrophilic surface: 83.194

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