MMsINC Database Search


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MMsINC code: MMs00628936

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(CC(=O)c1cc(C)c(cc1)C)c1cccc(C)c1C

InChI:

InChI=1/C18H20O2/c1-12-8-9-16(10-14(12)3)17(19)11-20-18-7-5-6-13(2)15(18)4/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.092 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.11674	SlogP: 4.18198	Reactive groups: 0

Topological Properties
Globularity: 0.00971972	Sterimol/B1: 2.51258	Sterimol/B2: 2.5182	Sterimol/B3: 3.59896
Sterimol/B4: 5.29429	Sterimol/L: 17.0125

Surface and Volume Properties
Accessible surface: 540.309	Positive charged surface: 318.208	Negative charged surface: 222.101	Volume: 283.625
Hydrophobic surface: 503.127	Hydrophilic surface: 37.182

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.