MMsINC Database Search


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MMsINC code: MMs00860151

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC(C(OC(CC)C)=O)C)cc2)c1ccccc1

InChI:

InChI=1/C22H22O5/c1-4-14(2)26-22(24)15(3)27-17-10-11-18-20(12-17)25-13-19(21(18)23)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5039 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.90123	SlogP: 4.4118	Reactive groups: 1

Topological Properties
Globularity: 0.0448189	Sterimol/B1: 2.68551	Sterimol/B2: 2.98987	Sterimol/B3: 5.16884
Sterimol/B4: 5.96901	Sterimol/L: 20.6983

Surface and Volume Properties
Accessible surface: 652.069	Positive charged surface: 379.722	Negative charged surface: 272.347	Volume: 356
Hydrophobic surface: 531.813	Hydrophilic surface: 120.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.