MMsINC Database Search


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MMsINC code: MMs00668423

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(OC)=O)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C22H22O5/c1-5-17-13(2)18-10-11-19(14(3)20(18)27-22(17)24)26-12-15-6-8-16(9-7-15)21(23)25-4/h6-11H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.072 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.99405	SlogP: 4.72952	Reactive groups: 0

Topological Properties
Globularity: 0.0330974	Sterimol/B1: 2.33647	Sterimol/B2: 3.86345	Sterimol/B3: 4.71448
Sterimol/B4: 4.94957	Sterimol/L: 21.3586

Surface and Volume Properties
Accessible surface: 658.433	Positive charged surface: 425.84	Negative charged surface: 232.593	Volume: 353.625
Hydrophobic surface: 544.891	Hydrophilic surface: 113.542

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.