MMsINC Database Search


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MMsINC code: MMs02843488

Type: Neutral
Formula: C₁₁H₁₃IO₃

SMILES:

Ic1ccc(cc1)CCOC(OCC)=O

InChI:

InChI=1/C11H13IO3/c1-2-14-11(13)15-8-7-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7771 kcal/mol

Physical Properties
Molecular Weight: 320.126 g/mol	logS: -3.22363	SlogP: 3.00677	Reactive groups: 0

Topological Properties
Globularity: 0.0450825	Sterimol/B1: 3.17551	Sterimol/B2: 3.61849	Sterimol/B3: 3.61929
Sterimol/B4: 3.92324	Sterimol/L: 17.5662

Surface and Volume Properties
Accessible surface: 482.823	Positive charged surface: 255.99	Negative charged surface: 226.833	Volume: 229.25
Hydrophobic surface: 401.205	Hydrophilic surface: 81.618

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.