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MMsINC code: MMs00915666

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)Cc1c2c(n(C)c1C(O)=O)cccc2)C

InChI:

InChI=1/C20H18N2O5/c1-22-16-10-6-4-7-12(16)14(18(22)19(24)25)11-17(23)21-15-9-5-3-8-13(15)20(26)27-2/h3-10H,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)=84.8396 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.1043	SlogP: 3.20347	Reactive groups: 0

Topological Properties
Globularity: 0.112018	Sterimol/B1: 2.67967	Sterimol/B2: 3.83021	Sterimol/B3: 5.11904
Sterimol/B4: 6.76068	Sterimol/L: 16.3098

Surface and Volume Properties
Accessible surface: 619.286	Positive charged surface: 410.365	Negative charged surface: 204.742	Volume: 336
Hydrophobic surface: 486.18	Hydrophilic surface: 133.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00915667
CHEMDIV-ZINC03660286