MMsINC Database Search


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MMsINC code: MMs02144856

Type: Neutral
Formula: C₁₄H₁₃IO

SMILES:

Ic1ccc(OCc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H13IO/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(15)7-9-14/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.201 kcal/mol

Physical Properties
Molecular Weight: 324.161 g/mol	logS: -4.6686	SlogP: 4.44502	Reactive groups: 0

Topological Properties
Globularity: 0.065953	Sterimol/B1: 3.52696	Sterimol/B2: 3.61651	Sterimol/B3: 3.61932
Sterimol/B4: 3.88977	Sterimol/L: 17.0119

Surface and Volume Properties
Accessible surface: 496.032	Positive charged surface: 228.536	Negative charged surface: 267.496	Volume: 245.75
Hydrophobic surface: 487.359	Hydrophilic surface: 8.673

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.