MMsINC Database Search


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MMsINC code: MMs01755856

Type: Neutral
Formula: C₂₃H₂₀O₆

SMILES:

o1c2c(cc1C1=COc3c(ccc(OC(C(OCC)=O)C)c3C)C1=O)cccc2

InChI:

InChI=1/C23H20O6/c1-4-26-23(25)14(3)28-18-10-9-16-21(24)17(12-27-22(16)13(18)2)20-11-15-7-5-6-8-19(15)29-20/h5-12,14H,4H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.762 kcal/mol

Physical Properties
Molecular Weight: 392.407 g/mol	logS: -7.13097	SlogP: 4.68782	Reactive groups: 1

Topological Properties
Globularity: 0.0280763	Sterimol/B1: 2.35074	Sterimol/B2: 3.07424	Sterimol/B3: 5.10803
Sterimol/B4: 5.70904	Sterimol/L: 22.7694

Surface and Volume Properties
Accessible surface: 685.059	Positive charged surface: 411.556	Negative charged surface: 267.412	Volume: 369.5
Hydrophobic surface: 560.608	Hydrophilic surface: 124.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.