MMsINC Database Search


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MMsINC code: MMs00020269

Type: Neutral
Formula: C₁₃H₁₁IO

SMILES:

Ic1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5138 kcal/mol

Physical Properties
Molecular Weight: 310.134 g/mol	logS: -4.19468	SlogP: 4.1366	Reactive groups: 0

Topological Properties
Globularity: 0.0883022	Sterimol/B1: 3.61702	Sterimol/B2: 3.62046	Sterimol/B3: 3.69361
Sterimol/B4: 5.56422	Sterimol/L: 14.1319

Surface and Volume Properties
Accessible surface: 464.218	Positive charged surface: 202.087	Negative charged surface: 262.131	Volume: 230.625
Hydrophobic surface: 454.842	Hydrophilic surface: 9.376

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.