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PUBCHEM-ZINC06388025

MMsINC code: MMs03701061

Type: Ionized
Formula: C₂₂H₂₁N₂O₆-

SMILES:

Oc1cc2c(nc3c(CN4C3=CC(C(O)(CC)C(=O)[O-])=C(CO)C4=O)c2CC)cc1

InChI:

InChI=1/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9788 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.418 g/mol	logS: -4.54147	SlogP: 0.64577	Reactive groups: 0

Topological Properties
Globularity: 0.0451442	Sterimol/B1: 2.43173	Sterimol/B2: 2.94135	Sterimol/B3: 5.22454
Sterimol/B4: 8.17308	Sterimol/L: 16.4834

Surface and Volume Properties
Accessible surface: 617.881	Positive charged surface: 367.224	Negative charged surface: 245.693	Volume: 365.25
Hydrophobic surface: 354.393	Hydrophilic surface: 263.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03701060
PUBCHEM-ZINC06388025