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MMsINC code: MMs00919279

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1ccc(OC)cc1CNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C20H20N2O5/c1-26-13-7-8-17(27-2)12(9-13)11-21-18(23)10-15-14-5-3-4-6-16(14)22-19(15)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5992 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.87336	SlogP: 3.00857	Reactive groups: 0

Topological Properties
Globularity: 0.0280928	Sterimol/B1: 2.92026	Sterimol/B2: 3.4538	Sterimol/B3: 4.61149
Sterimol/B4: 7.63169	Sterimol/L: 17.962

Surface and Volume Properties
Accessible surface: 646.68	Positive charged surface: 443.221	Negative charged surface: 200.292	Volume: 341.5
Hydrophobic surface: 482.529	Hydrophilic surface: 164.151

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00919280
CHEMDIV-ZINC03906774