MMsINC Database Search


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MMsINC code: MMs03098810

Type: Neutral
Formula: C₉H₁₁IO₂

SMILES:

Ic1cc(C)c(OCCO)cc1

InChI:

InChI=1/C9H11IO2/c1-7-6-8(10)2-3-9(7)12-5-4-11/h2-3,6,11H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2636 kcal/mol

Physical Properties
Molecular Weight: 278.089 g/mol	logS: -2.38471	SlogP: 1.97072	Reactive groups: 0

Topological Properties
Globularity: 0.042987	Sterimol/B1: 2.05148	Sterimol/B2: 2.47891	Sterimol/B3: 2.8386
Sterimol/B4: 6.65347	Sterimol/L: 13.1967

Surface and Volume Properties
Accessible surface: 409.684	Positive charged surface: 224.811	Negative charged surface: 184.873	Volume: 190.5
Hydrophobic surface: 358.561	Hydrophilic surface: 51.123

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.