MMsINC Database Search


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MMsINC code: MMs02322383

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OCc1c2-c3c(CCc2ccc1)cccc3CO

InChI:

InChI=1/C16H16O2/c17-9-13-5-1-3-11-7-8-12-4-2-6-14(10-18)16(12)15(11)13/h1-6,17-18H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5301 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.1991	SlogP: 2.96954	Reactive groups: 0

Topological Properties
Globularity: 0.259774	Sterimol/B1: 3.20543	Sterimol/B2: 4.20837	Sterimol/B3: 4.77698
Sterimol/B4: 5.52891	Sterimol/L: 11.9164

Surface and Volume Properties
Accessible surface: 447.292	Positive charged surface: 298.475	Negative charged surface: 148.257	Volume: 240.25
Hydrophobic surface: 338.616	Hydrophilic surface: 108.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.