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MMsINC code: MMs01701153

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(CC)c1ccc(N2C(=O)C(Nc3ccc(cc3)CC(O)=O)CC2=O)cc1

InChI:

InChI=1/C20H20N2O5/c1-2-27-16-9-7-15(8-10-16)22-18(23)12-17(20(22)26)21-14-5-3-13(4-6-14)11-19(24)25/h3-10,17,21H,2,11-12H2,1H3,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8837 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.89831	SlogP: 2.45637	Reactive groups: 0

Topological Properties
Globularity: 0.0582146	Sterimol/B1: 3.65905	Sterimol/B2: 3.72186	Sterimol/B3: 4.46396
Sterimol/B4: 7.81275	Sterimol/L: 19.082

Surface and Volume Properties
Accessible surface: 647.584	Positive charged surface: 399.158	Negative charged surface: 248.426	Volume: 344.125
Hydrophobic surface: 442.354	Hydrophilic surface: 205.23

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01701154
ENAMINE-ZINC06831365