MMsINC Database Search


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MMsINC code: MMs02792262

Type: Neutral
Formula: C₁₃H₁₁IO

SMILES:

Ic1ccc(cc1)-c1ccccc1CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2768 kcal/mol

Physical Properties
Molecular Weight: 310.134 g/mol	logS: -4.5738	SlogP: 3.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0782246	Sterimol/B1: 2.79665	Sterimol/B2: 2.93124	Sterimol/B3: 3.54952
Sterimol/B4: 5.91645	Sterimol/L: 13.9777

Surface and Volume Properties
Accessible surface: 443.622	Positive charged surface: 198.971	Negative charged surface: 240.467	Volume: 225.5
Hydrophobic surface: 389.098	Hydrophilic surface: 54.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.