MMsINC Database Search


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MMsINC code: MMs02353544

Type: Neutral
Formula: C₂₂H₂₄O₇

SMILES:

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

InChI:

InChI=1/C22H24O7/c1-12(2)28-14-9-7-13(8-10-14)16-11-15(23)17-18(24-3)20(25-4)22(27-6)21(26-5)19(17)29-16/h7-12H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.169 kcal/mol

Physical Properties
Molecular Weight: 400.427 g/mol	logS: -5.45481	SlogP: 4.1244	Reactive groups: 1

Topological Properties
Globularity: 0.0387608	Sterimol/B1: 3.00748	Sterimol/B2: 4.09237	Sterimol/B3: 5.1246
Sterimol/B4: 5.73939	Sterimol/L: 19.135

Surface and Volume Properties
Accessible surface: 672.921	Positive charged surface: 504.674	Negative charged surface: 168.247	Volume: 378.375
Hydrophobic surface: 572.451	Hydrophilic surface: 100.47

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.