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MDPI-ZINC04293612

MMsINC code: MMs02187441

Type: Neutral
Formula: C₂₀H₂₃N₃O₉

SMILES:

O=C1N(CCOCC(=O)NC(C(=O)NC(CCC(O)=O)C(O)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H23N3O9/c1-11(17(27)22-14(20(30)31)6-7-16(25)26)21-15(24)10-32-9-8-23-18(28)12-4-2-3-5-13(12)19(23)29/h2-5,11,14H,6-10H2,1H3,(H,21,24)(H,22,27)(H,25,26)(H,30,31)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0065 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 449.416 g/mol	logS: -2.82509	SlogP: -0.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0806206	Sterimol/B1: 3.85346	Sterimol/B2: 4.57197	Sterimol/B3: 6.46517
Sterimol/B4: 6.6105	Sterimol/L: 19.7937

Surface and Volume Properties
Accessible surface: 741.97	Positive charged surface: 469.409	Negative charged surface: 272.561	Volume: 391
Hydrophobic surface: 403.687	Hydrophilic surface: 338.283

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02187442
MDPI-ZINC04293612