MMsINC Database Search


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MMsINC code: MMs02044107

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C/c1cc(OC)c(OCC(OCC)=O)cc1

InChI:

InChI=1/C21H20O7/c1-4-26-20(22)12-27-16-8-5-13(9-18(16)25-3)10-19-21(23)15-7-6-14(24-2)11-17(15)28-19/h5-11H,4,12H2,1-3H3/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.941 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -5.43501	SlogP: 3.2619	Reactive groups: 1

Topological Properties
Globularity: 0.00696429	Sterimol/B1: 2.26909	Sterimol/B2: 2.44179	Sterimol/B3: 2.48939
Sterimol/B4: 10.8587	Sterimol/L: 19.226

Surface and Volume Properties
Accessible surface: 689.569	Positive charged surface: 478.096	Negative charged surface: 211.473	Volume: 354
Hydrophobic surface: 553.873	Hydrophilic surface: 135.696

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.