MMsINC Database Search


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MMsINC code: MMs02466430

Type: Neutral
Formula: C₂₁H₂₂O₇

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C/C(=O)c1ccc(OC)cc1OC(=O)C

InChI:

InChI=1/C21H22O7/c1-13(22)28-19-12-15(24-2)8-9-16(19)17(23)10-6-14-7-11-18(25-3)21(27-5)20(14)26-4/h6-12H,1-5H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.109 kcal/mol

Physical Properties
Molecular Weight: 386.4 g/mol	logS: -4.51855	SlogP: 3.5424	Reactive groups: 1

Topological Properties
Globularity: 0.119107	Sterimol/B1: 2.29302	Sterimol/B2: 2.34169	Sterimol/B3: 6.36605
Sterimol/B4: 7.86669	Sterimol/L: 18.2288

Surface and Volume Properties
Accessible surface: 643.993	Positive charged surface: 487.467	Negative charged surface: 156.526	Volume: 363.5
Hydrophobic surface: 581.649	Hydrophilic surface: 62.344

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