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MMsINC code: MMs03762516

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.744 kcal/mol

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

Topological Properties
Globularity: 0.142983	Sterimol/B1: 2.18364	Sterimol/B2: 3.64303	Sterimol/B3: 4.47472
Sterimol/B4: 6.21053	Sterimol/L: 14.4089

Surface and Volume Properties
Accessible surface: 512.758	Positive charged surface: 328.33	Negative charged surface: 184.428	Volume: 295.875
Hydrophobic surface: 435.118	Hydrophilic surface: 77.64

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.