MMsINC Database Search


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MMsINC code: MMs01447738

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OC(C(=O)c1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C21H24O7/c1-6-27-15-9-7-14(8-10-15)20(22)13(2)28-21(23)16-11-18(25-4)19(26-5)12-17(16)24-3/h7-13H,6H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.225 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.7218	SlogP: 3.5393	Reactive groups: 0

Topological Properties
Globularity: 0.0334902	Sterimol/B1: 2.54516	Sterimol/B2: 4.92361	Sterimol/B3: 5.05644
Sterimol/B4: 7.24364	Sterimol/L: 21.305

Surface and Volume Properties
Accessible surface: 702.039	Positive charged surface: 515.758	Negative charged surface: 186.281	Volume: 369.625
Hydrophobic surface: 573.167	Hydrophilic surface: 128.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.