MMsINC Database Search


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MMsINC code: MMs00594881

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)-c1ccc(OC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5191 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.22086	SlogP: 4.928	Reactive groups: 0

Topological Properties
Globularity: 0.0276455	Sterimol/B1: 2.24891	Sterimol/B2: 2.42019	Sterimol/B3: 4.17019
Sterimol/B4: 5.7053	Sterimol/L: 17.9719

Surface and Volume Properties
Accessible surface: 547.119	Positive charged surface: 336.425	Negative charged surface: 201.231	Volume: 290.875
Hydrophobic surface: 453.613	Hydrophilic surface: 93.506

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.