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MMsINC code: MMs00008605

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O=C1CCC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)(CC1)C(O)=O

InChI:

InChI=1/C22H21NO5/c24-14-9-11-22(12-10-14,20(25)26)23-21(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-13H2,(H,23,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6043 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -4.73605	SlogP: 3.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0639101	Sterimol/B1: 3.44222	Sterimol/B2: 3.79309	Sterimol/B3: 4.10852
Sterimol/B4: 7.7421	Sterimol/L: 15.8351

Surface and Volume Properties
Accessible surface: 618.637	Positive charged surface: 356.714	Negative charged surface: 251.91	Volume: 352.125
Hydrophobic surface: 473.284	Hydrophilic surface: 145.353

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00008606
ACROSORGANICS-ZINC01081453