MMsINC Database Search


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MMsINC code: MMs03464273

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)C(O)C(OCc2ccccc2)C1(C)C

InChI:

InChI=1/C21H20O5/c1-21(2)20(24-12-13-6-4-3-5-7-13)18(23)17-15(26-21)10-8-14-9-11-16(22)25-19(14)17/h3-11,18,20,23H,12H2,1-2H3/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.239 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.3062	SlogP: 3.7705	Reactive groups: 0

Topological Properties
Globularity: 0.206738	Sterimol/B1: 2.24857	Sterimol/B2: 4.1582	Sterimol/B3: 4.93974
Sterimol/B4: 9.02289	Sterimol/L: 14.3358

Surface and Volume Properties
Accessible surface: 585.29	Positive charged surface: 347.306	Negative charged surface: 237.984	Volume: 331.75
Hydrophobic surface: 457.097	Hydrophilic surface: 128.193

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