MMsINC Database Search


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MMsINC code: MMs01755858

Type: Neutral
Formula: C₂₃H₂₂O₇

SMILES:

O1c2c(cc(CC)c(OCC(OC)=O)c2)C(=O)C(c2cc3OCCOc3cc2)=C1C

InChI:

InChI=1/C23H22O7/c1-4-14-9-16-19(11-18(14)29-12-21(24)26-3)30-13(2)22(23(16)25)15-5-6-17-20(10-15)28-8-7-27-17/h5-6,9-11H,4,7-8,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.605 kcal/mol

Physical Properties
Molecular Weight: 410.422 g/mol	logS: -5.94928	SlogP: 3.57827	Reactive groups: 1

Topological Properties
Globularity: 0.0350472	Sterimol/B1: 2.36434	Sterimol/B2: 2.86651	Sterimol/B3: 4.87069
Sterimol/B4: 8.43278	Sterimol/L: 21.3325

Surface and Volume Properties
Accessible surface: 696.656	Positive charged surface: 487.937	Negative charged surface: 208.719	Volume: 378.125
Hydrophobic surface: 570.989	Hydrophilic surface: 125.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.