MMsINC Database Search


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MMsINC code: MMs03243005

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O(C(CC(OC)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H22O2/c1-3-20-18(16-12-8-5-9-13-16)14-17(19-2)15-10-6-4-7-11-15/h4-13,17-18H,3,14H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6941 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -3.9406	SlogP: 4.733	Reactive groups: 0

Topological Properties
Globularity: 0.414285	Sterimol/B1: 2.14825	Sterimol/B2: 2.56015	Sterimol/B3: 7.49105
Sterimol/B4: 8.21573	Sterimol/L: 12.6482

Surface and Volume Properties
Accessible surface: 535.994	Positive charged surface: 359.291	Negative charged surface: 176.703	Volume: 295.75
Hydrophobic surface: 505.867	Hydrophilic surface: 30.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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.