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MMsINC code: MMs00373065

Type: Neutral
Formula: C₂₁H₂₂N₂O₇

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H22N2O7/c1-28-20(26)14-10-15(21(27)29-2)12-16(11-14)22-18(24)13-5-7-23(8-6-13)19(25)17-4-3-9-30-17/h3-4,9-13H,5-8H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.626 kcal/mol

Physical Properties
Molecular Weight: 414.414 g/mol	logS: -4.24534	SlogP: 2.3437	Reactive groups: 0

Topological Properties
Globularity: 0.085345	Sterimol/B1: 1.969	Sterimol/B2: 4.81017	Sterimol/B3: 5.04495
Sterimol/B4: 9.52042	Sterimol/L: 19.7079

Surface and Volume Properties
Accessible surface: 704.001	Positive charged surface: 486.962	Negative charged surface: 217.039	Volume: 374.25
Hydrophobic surface: 552.733	Hydrophilic surface: 151.268

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.