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MMsINC code: MMs02741970

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

Oc1cc(cc(O)c1CC(O)C(C)=C)CCc1ccccc1

InChI:

InChI=1/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5944 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -3.49795	SlogP: 3.36241	Reactive groups: 0

Topological Properties
Globularity: 0.0246945	Sterimol/B1: 2.2926	Sterimol/B2: 3.24272	Sterimol/B3: 3.56873
Sterimol/B4: 5.06924	Sterimol/L: 18.628

Surface and Volume Properties
Accessible surface: 571.445	Positive charged surface: 338.848	Negative charged surface: 232.598	Volume: 306.625
Hydrophobic surface: 433.801	Hydrophilic surface: 137.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.