MMsINC Database Search


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MMsINC code: MMs00650294

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O=C1N(CC(OCC(=O)c2c(C)c(cc(C)c2C)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C22H21NO5/c1-12-9-13(2)15(4)20(14(12)3)18(24)11-28-19(25)10-23-21(26)16-7-5-6-8-17(16)22(23)27/h5-9H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0791 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -6.33783	SlogP: 2.94238	Reactive groups: 1

Topological Properties
Globularity: 0.0539386	Sterimol/B1: 2.25908	Sterimol/B2: 2.6297	Sterimol/B3: 5.16881
Sterimol/B4: 7.25151	Sterimol/L: 18.5246

Surface and Volume Properties
Accessible surface: 661.612	Positive charged surface: 369.623	Negative charged surface: 291.988	Volume: 362.125
Hydrophobic surface: 512.658	Hydrophilic surface: 148.954

Pharmacophoric Properties
Hydrogen bond donors: 0	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.