MMsINC Database Search


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MMsINC code: MMs01660738

Type: Neutral
Formula: C₂₂H₂₀O₆

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C22H20O6/c1-13-4-7-17-16(11-21(25)28-22(17)14(13)2)12-27-20(24)9-6-15-5-8-18(23)19(10-15)26-3/h4-11,23H,12H2,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.181 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -5.7853	SlogP: 3.57664	Reactive groups: 0

Topological Properties
Globularity: 0.00441023	Sterimol/B1: 2.44288	Sterimol/B2: 2.51524	Sterimol/B3: 2.96692
Sterimol/B4: 7.0313	Sterimol/L: 20.6956

Surface and Volume Properties
Accessible surface: 670.727	Positive charged surface: 401.484	Negative charged surface: 269.244	Volume: 356.125
Hydrophobic surface: 513.032	Hydrophilic surface: 157.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.