MMsINC Database Search


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MMsINC code: MMs00946586

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O1c2c(ccc(OC)c2OC)C(C)=C(CC(=O)NCCc2ccccc2OC)C1=O

InChI:

InChI=1/C23H25NO6/c1-14-16-9-10-19(28-3)22(29-4)21(16)30-23(26)17(14)13-20(25)24-12-11-15-7-5-6-8-18(15)27-2/h5-10H,11-13H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.775 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.14599	SlogP: 3.15387	Reactive groups: 0

Topological Properties
Globularity: 0.0601478	Sterimol/B1: 2.12355	Sterimol/B2: 2.85356	Sterimol/B3: 5.36796
Sterimol/B4: 7.76897	Sterimol/L: 20.3836

Surface and Volume Properties
Accessible surface: 714.372	Positive charged surface: 524.269	Negative charged surface: 190.103	Volume: 393.375
Hydrophobic surface: 610.474	Hydrophilic surface: 103.898

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.