MMsINC Database Search


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MMsINC code: MMs00946593

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O1c2c(C(C)=C(CC(=O)NCCc3ccccc3OC)C1=O)c(OC)cc(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.715 kcal/mol

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

Topological Properties
Globularity: 0.0624409	Sterimol/B1: 3.33971	Sterimol/B2: 3.77103	Sterimol/B3: 5.1912
Sterimol/B4: 7.09799	Sterimol/L: 19.6779

Surface and Volume Properties
Accessible surface: 704.539	Positive charged surface: 518.185	Negative charged surface: 186.354	Volume: 390.625
Hydrophobic surface: 601.469	Hydrophilic surface: 103.07

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.