MMsINC Database Search


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MMsINC code: MMs01608264

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O1c2c(ccc(OCC(=O)NCc3ccc(cc3)C(OC)=O)c2)C(=CC1=O)CCC

InChI:

InChI=1/C23H23NO6/c1-3-4-17-11-22(26)30-20-12-18(9-10-19(17)20)29-14-21(25)24-13-15-5-7-16(8-6-15)23(27)28-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7607 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -6.50442	SlogP: 3.5373	Reactive groups: 0

Topological Properties
Globularity: 0.0248002	Sterimol/B1: 1.969	Sterimol/B2: 3.36572	Sterimol/B3: 3.9223
Sterimol/B4: 8.8225	Sterimol/L: 21.9904

Surface and Volume Properties
Accessible surface: 733.549	Positive charged surface: 471.826	Negative charged surface: 261.723	Volume: 387.875
Hydrophobic surface: 537.656	Hydrophilic surface: 195.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.