MMsINC Database Search


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MMsINC code: MMs02671919

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

O(Cc1cc2c(cc1C)C(CCC2(C)C)(C)C)C(=O)C

InChI:

InChI=1/C18H26O2/c1-12-9-15-16(10-14(12)11-20-13(2)19)18(5,6)8-7-17(15,3)4/h9-10H,7-8,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9783 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -6.18501	SlogP: 4.67352	Reactive groups: 0

Topological Properties
Globularity: 0.105663	Sterimol/B1: 2.14651	Sterimol/B2: 3.58182	Sterimol/B3: 3.61401
Sterimol/B4: 8.7452	Sterimol/L: 14.1361

Surface and Volume Properties
Accessible surface: 528.361	Positive charged surface: 347.709	Negative charged surface: 180.652	Volume: 298.75
Hydrophobic surface: 413.407	Hydrophilic surface: 114.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.