MMsINC Database Search


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MMsINC code: MMs00005095

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)CC(C)C

InChI:

InChI=1/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.734 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.33108	SlogP: 4.3787	Reactive groups: 0

Topological Properties
Globularity: 0.153389	Sterimol/B1: 2.16393	Sterimol/B2: 3.14725	Sterimol/B3: 4.50587
Sterimol/B4: 8.67221	Sterimol/L: 14.6001

Surface and Volume Properties
Accessible surface: 539.018	Positive charged surface: 324.018	Negative charged surface: 215	Volume: 285.25
Hydrophobic surface: 470.352	Hydrophilic surface: 68.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.