MMsINC Database Search


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MMsINC code: MMs02891970

Type: Neutral
Formula: C₁₁H₁₁IO₃

SMILES:

IC1Cc2c(cc(OC)c(OC)c2)C1=O

InChI:

InChI=1/C11H11IO3/c1-14-9-4-6-3-8(12)11(13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9177 kcal/mol

Physical Properties
Molecular Weight: 318.11 g/mol	logS: -3.78269	SlogP: 2.66607	Reactive groups: 0

Topological Properties
Globularity: 0.0560291	Sterimol/B1: 1.97741	Sterimol/B2: 2.59003	Sterimol/B3: 3.89971
Sterimol/B4: 7.5595	Sterimol/L: 12.1909

Surface and Volume Properties
Accessible surface: 444.006	Positive charged surface: 266.121	Negative charged surface: 177.884	Volume: 217.5
Hydrophobic surface: 386.426	Hydrophilic surface: 57.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.