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IFLAB-ZINC05044050

MMsINC code: MMs02070020

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O1CCCC1CNC(=O)c1ccccc1NC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C20H20N2O5/c23-18(21-12-13-6-5-11-27-13)16-9-3-4-10-17(16)22-19(24)14-7-1-2-8-15(14)20(25)26/h1-4,7-10,13H,5-6,11-12H2,(H,21,23)(H,22,24)(H,25,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6374 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.16542	SlogP: 2.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0893589	Sterimol/B1: 2.50232	Sterimol/B2: 3.04451	Sterimol/B3: 7.2328
Sterimol/B4: 8.75758	Sterimol/L: 16.4486

Surface and Volume Properties
Accessible surface: 633.84	Positive charged surface: 410.756	Negative charged surface: 223.084	Volume: 341.125
Hydrophobic surface: 492.174	Hydrophilic surface: 141.666

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02070021
IFLAB-ZINC05044050