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NCID-ZINC01576260

MMsINC code: MMs02234841

Type: Ionized
Formula: C₂₀H₂₁N₂O₅-

SMILES:

O(C(C)(C)c1ccc(cc1)-c1ccccc1)C(=O)NC(CC(=O)N)C(=O)[O-]

InChI:

InChI=1/C20H22N2O5/c1-20(2,27-19(26)22-16(18(24)25)12-17(21)23)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H2,21,23)(H,22,26)(H,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8951 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -5.1054	SlogP: 1.6203	Reactive groups: 0

Topological Properties
Globularity: 0.0846214	Sterimol/B1: 3.00008	Sterimol/B2: 3.07657	Sterimol/B3: 5.6431
Sterimol/B4: 7.08967	Sterimol/L: 17.93

Surface and Volume Properties
Accessible surface: 628.43	Positive charged surface: 342.901	Negative charged surface: 281.136	Volume: 353.125
Hydrophobic surface: 405.878	Hydrophilic surface: 222.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02234840
NCID-ZINC01576260