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MMsINC code: MMs03767282

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O1C2=C(CCCCCC2)C(O)=C(C(C)c2ccccc2)C1=O

InChI:

InChI=1/C19H22O3/c1-13(14-9-5-4-6-10-14)17-18(20)15-11-7-2-3-8-12-16(15)22-19(17)21/h4-6,9-10,13,20H,2-3,7-8,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.715 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.24291	SlogP: 4.7673	Reactive groups: 0

Topological Properties
Globularity: 0.223264	Sterimol/B1: 2.43773	Sterimol/B2: 3.69284	Sterimol/B3: 4.53405
Sterimol/B4: 7.25649	Sterimol/L: 12.5231

Surface and Volume Properties
Accessible surface: 518.012	Positive charged surface: 330.863	Negative charged surface: 187.149	Volume: 297.625
Hydrophobic surface: 441.284	Hydrophilic surface: 76.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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.