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IBS-ZINC04042896

MMsINC code: MMs01877238

Type: Ionized
Formula: C₂₀H₂₅N₂O₅-

SMILES:

O=C1C(C(=O)C)C(N(CCCCCC(=O)[O-])C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,17-18H,4-7,12H2,1-3H3,(H,24,25)/p-1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9819 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.429 g/mol	logS: -2.67133	SlogP: 0.816	Reactive groups: 0

Topological Properties
Globularity: 0.124073	Sterimol/B1: 1.969	Sterimol/B2: 2.74513	Sterimol/B3: 5.8816
Sterimol/B4: 10.4116	Sterimol/L: 17.6121

Surface and Volume Properties
Accessible surface: 668.095	Positive charged surface: 435.149	Negative charged surface: 232.946	Volume: 363.625
Hydrophobic surface: 470.16	Hydrophilic surface: 197.935

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

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:

MMs01877233
IBS-ZINC04042896