MMsINC Database Search


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MMsINC code: MMs02450206

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O1C(CC)(C)C1CC\C(=C\COc1ccc(cc1)CC)\C

InChI:

InChI=1/C19H28O2/c1-5-16-8-10-17(11-9-16)20-14-13-15(3)7-12-18-19(4,6-2)21-18/h8-11,13,18H,5-7,12,14H2,1-4H3/b15-13+/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6999 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.49198	SlogP: 4.92177	Reactive groups: 1

Topological Properties
Globularity: 0.033543	Sterimol/B1: 2.92918	Sterimol/B2: 3.28593	Sterimol/B3: 4.18959
Sterimol/B4: 4.81696	Sterimol/L: 21.5515

Surface and Volume Properties
Accessible surface: 623.44	Positive charged surface: 414.889	Negative charged surface: 208.551	Volume: 323.75
Hydrophobic surface: 535.199	Hydrophilic surface: 88.241

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

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.