MMsINC Database Search


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MMsINC code: MMs00723983

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O(CCOc1ccccc1CC)c1ccccc1CC

InChI:

InChI=1/C18H22O2/c1-3-15-9-5-7-11-17(15)19-13-14-20-18-12-8-6-10-16(18)4-2/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1426 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -4.63136	SlogP: 4.26914	Reactive groups: 0

Topological Properties
Globularity: 0.177793	Sterimol/B1: 2.1637	Sterimol/B2: 2.92373	Sterimol/B3: 5.29835
Sterimol/B4: 7.31	Sterimol/L: 15.6262

Surface and Volume Properties
Accessible surface: 557.643	Positive charged surface: 361.027	Negative charged surface: 196.615	Volume: 290.5
Hydrophobic surface: 512.235	Hydrophilic surface: 45.408

Pharmacophoric Properties
Hydrogen bond donors: 0	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.