MMsINC Database Search


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MMsINC code: MMs00118956

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O=C1c2c(ccc(c2)C(C)(C)C)C(=O)C=C1C(C)(C)C

InChI:

InChI=1/C18H22O2/c1-17(2,3)11-7-8-12-13(9-11)16(20)14(10-15(12)19)18(4,5)6/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9644 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -6.23155	SlogP: 4.3356	Reactive groups: 1

Topological Properties
Globularity: 0.072942	Sterimol/B1: 2.19954	Sterimol/B2: 2.37484	Sterimol/B3: 4.87465
Sterimol/B4: 6.69495	Sterimol/L: 14.7544

Surface and Volume Properties
Accessible surface: 502.445	Positive charged surface: 315.783	Negative charged surface: 186.662	Volume: 281.375
Hydrophobic surface: 343.081	Hydrophilic surface: 159.364

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.