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IFLAB-ZINC05044050

MMsINC code: MMs02070021

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.678 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.42587	SlogP: 1.2112	Reactive groups: 0

Topological Properties
Globularity: 0.066069	Sterimol/B1: 2.24946	Sterimol/B2: 2.99015	Sterimol/B3: 5.56777
Sterimol/B4: 9.78057	Sterimol/L: 16.6818

Surface and Volume Properties
Accessible surface: 635.422	Positive charged surface: 381.152	Negative charged surface: 254.269	Volume: 343.25
Hydrophobic surface: 488.959	Hydrophilic surface: 146.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02070020
IFLAB-ZINC05044050