MMsINC Database Search


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MMsINC code: MMs03547904

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC1CCc2c(c3c(cc4c(c3)cccc4)cc2)C1O

InChI:

InChI=1/C18H16O2/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20/h1-6,9-10,16,18-20H,7-8H2/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7545 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.09476	SlogP: 3.42897	Reactive groups: 0

Topological Properties
Globularity: 0.0356517	Sterimol/B1: 3.23015	Sterimol/B2: 3.27104	Sterimol/B3: 4.25164
Sterimol/B4: 5.37419	Sterimol/L: 14.2467

Surface and Volume Properties
Accessible surface: 479.982	Positive charged surface: 281.367	Negative charged surface: 176.472	Volume: 258.625
Hydrophobic surface: 406.971	Hydrophilic surface: 73.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.