MMsINC Database Search


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MMsINC code: MMs02843498

Type: Neutral
Formula: C₁₀H₁₁IO₃

SMILES:

Ic1ccc(cc1)COC(OCC)=O

InChI:

InChI=1/C10H11IO3/c1-2-13-10(12)14-7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2176 kcal/mol

Physical Properties
Molecular Weight: 306.099 g/mol	logS: -3.16216	SlogP: 3.2307	Reactive groups: 0

Topological Properties
Globularity: 0.071487	Sterimol/B1: 2.90495	Sterimol/B2: 3.61539	Sterimol/B3: 3.62651
Sterimol/B4: 4.48974	Sterimol/L: 16.2631

Surface and Volume Properties
Accessible surface: 460.1	Positive charged surface: 230.225	Negative charged surface: 229.876	Volume: 210.625
Hydrophobic surface: 375.186	Hydrophilic surface: 84.914

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.