MMsINC Database Search


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MMsINC code: MMs03250140

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

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

InChI:

InChI=1/C18H22O2/c1-14(19-2)17(15-10-6-4-7-11-15)18(20-3)16-12-8-5-9-13-16/h4-14,17-18H,1-3H3/t14-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.307 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -3.67486	SlogP: 4.2883	Reactive groups: 0

Topological Properties
Globularity: 0.254248	Sterimol/B1: 2.85696	Sterimol/B2: 3.12821	Sterimol/B3: 4.42891
Sterimol/B4: 8.92328	Sterimol/L: 12.2953

Surface and Volume Properties
Accessible surface: 494.692	Positive charged surface: 364.8	Negative charged surface: 129.892	Volume: 288.5
Hydrophobic surface: 467.209	Hydrophilic surface: 27.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.