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MMsINC code: MMs01974267

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1c2cc(OCC(=O)c3ccccc3)ccc2C2=C(CCCCC2)C1=O

InChI:

InChI=1/C22H20O4/c23-20(15-7-3-1-4-8-15)14-25-16-11-12-18-17-9-5-2-6-10-19(17)22(24)26-21(18)13-16/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.421 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -6.7116	SlogP: 4.585	Reactive groups: 0

Topological Properties
Globularity: 0.0132818	Sterimol/B1: 3.08206	Sterimol/B2: 3.11	Sterimol/B3: 3.15423
Sterimol/B4: 6.3929	Sterimol/L: 19.0971

Surface and Volume Properties
Accessible surface: 600.611	Positive charged surface: 348.476	Negative charged surface: 252.135	Volume: 331
Hydrophobic surface: 500.462	Hydrophilic surface: 100.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.