MMsINC Database Search


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MMsINC code: MMs02353543

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1ccc(OCC=C)cc1

InChI:

InChI=1/C22H22O7/c1-6-11-28-14-9-7-13(8-10-14)16-12-15(23)17-18(24-2)20(25-3)22(27-5)21(26-4)19(17)29-16/h6-10,12H,1,11H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.642 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -5.29662	SlogP: 3.902	Reactive groups: 1

Topological Properties
Globularity: 0.0293745	Sterimol/B1: 2.44901	Sterimol/B2: 2.85533	Sterimol/B3: 4.19073
Sterimol/B4: 8.88711	Sterimol/L: 20.78

Surface and Volume Properties
Accessible surface: 675.88	Positive charged surface: 489.199	Negative charged surface: 186.681	Volume: 375.75
Hydrophobic surface: 552.447	Hydrophilic surface: 123.433

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.