MMsINC Database Search


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MMsINC code: MMs01586122

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(CC)c1cc(ccc1OCC(C)C)C(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7694 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.97502	SlogP: 3.5306	Reactive groups: 0

Topological Properties
Globularity: 0.101362	Sterimol/B1: 2.42277	Sterimol/B2: 4.58882	Sterimol/B3: 4.76635
Sterimol/B4: 9.55744	Sterimol/L: 18.5973

Surface and Volume Properties
Accessible surface: 705.351	Positive charged surface: 462.177	Negative charged surface: 243.173	Volume: 374.875
Hydrophobic surface: 528.758	Hydrophilic surface: 176.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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.