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MMsINC code: MMs00915697

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1c2c(n(C)c1C(O)=O)cccc2)C

InChI:

InChI=1/C20H20N2O4/c1-12-8-9-17(26-3)15(10-12)21-18(23)11-14-13-6-4-5-7-16(13)22(2)19(14)20(24)25/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3725 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.24687	SlogP: 3.73389	Reactive groups: 0

Topological Properties
Globularity: 0.142274	Sterimol/B1: 2.10473	Sterimol/B2: 2.48815	Sterimol/B3: 6.37157
Sterimol/B4: 8.31406	Sterimol/L: 14.9097

Surface and Volume Properties
Accessible surface: 612.366	Positive charged surface: 419.815	Negative charged surface: 189.106	Volume: 333.875
Hydrophobic surface: 499.241	Hydrophilic surface: 113.125

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

MMs00915698
CHEMDIV-ZINC03660311