MMsINC Database Search


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MMsINC code: MMs00729402

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(cc(OC(=O)COc3ccc(cc3)C(C)(C)C)cc2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.278 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -7.31186	SlogP: 4.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0341511	Sterimol/B1: 2.33471	Sterimol/B2: 3.02386	Sterimol/B3: 4.51543
Sterimol/B4: 7.45025	Sterimol/L: 20.8128

Surface and Volume Properties
Accessible surface: 654.458	Positive charged surface: 383.127	Negative charged surface: 271.331	Volume: 351.25
Hydrophobic surface: 494.173	Hydrophilic surface: 160.285

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.