MMsINC Database Search


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MMsINC code: MMs02791451

Type: Neutral
Formula: C₁₃H₁₁IO

SMILES:

Ic1ccccc1-c1ccccc1CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8492 kcal/mol

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

Topological Properties
Globularity: 0.158305	Sterimol/B1: 3.39424	Sterimol/B2: 3.55151	Sterimol/B3: 4.9203
Sterimol/B4: 5.8893	Sterimol/L: 12.0983

Surface and Volume Properties
Accessible surface: 426.789	Positive charged surface: 209.628	Negative charged surface: 216.335	Volume: 224.375
Hydrophobic surface: 372.139	Hydrophilic surface: 54.65

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.