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MMsINC code: MMs03541680

Type: Neutral
Formula: C₂₁H₂₀O₂

SMILES:

OC(=O)CCc1ccc(cc1)\C=C/C=C/C=C/c1ccccc1

InChI:

InChI=1/C21H20O2/c22-21(23)17-16-20-14-12-19(13-15-20)11-5-2-1-4-8-18-9-6-3-7-10-18/h1-15H,16-17H2,(H,22,23)/b2-1+,8-4+,11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0491 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -6.43729	SlogP: 4.98657	Reactive groups: 0

Topological Properties
Globularity: 0.0252459	Sterimol/B1: 2.42263	Sterimol/B2: 2.78944	Sterimol/B3: 3.33505
Sterimol/B4: 8.78964	Sterimol/L: 18.2662

Surface and Volume Properties
Accessible surface: 621.17	Positive charged surface: 336.936	Negative charged surface: 284.234	Volume: 322.625
Hydrophobic surface: 521.79	Hydrophilic surface: 99.38

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03541681
PUBCHEM-ZINC06095593