MMsINC Database Search


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MMsINC code: MMs00936877

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O1c2c(ccc(OC)c2OC)C(C)=C(CC(=O)NCc2cc(OC)ccc2)C1=O

InChI:

InChI=1/C22H23NO6/c1-13-16-8-9-18(27-3)21(28-4)20(16)29-22(25)17(13)11-19(24)23-12-14-6-5-7-15(10-14)26-2/h5-10H,11-12H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.652 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -5.08452	SlogP: 3.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0238983	Sterimol/B1: 2.2121	Sterimol/B2: 2.2217	Sterimol/B3: 4.41627
Sterimol/B4: 7.53283	Sterimol/L: 21.6664

Surface and Volume Properties
Accessible surface: 685.284	Positive charged surface: 499.882	Negative charged surface: 185.402	Volume: 374
Hydrophobic surface: 569.8	Hydrophilic surface: 115.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.