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MMsINC code: MMs00625814

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(CC(=O)Nc1cccc(C(=O)[O-])c1C)c1ccccc1C(CC)C

InChI:

InChI=1/C20H23NO4/c1-4-13(2)15-8-5-6-11-18(15)25-12-19(22)21-17-10-7-9-16(14(17)3)20(23)24/h5-11,13H,4,12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6163 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -5.52814	SlogP: 2.88952	Reactive groups: 0

Topological Properties
Globularity: 0.0319914	Sterimol/B1: 2.06801	Sterimol/B2: 2.43814	Sterimol/B3: 4.81425
Sterimol/B4: 8.99361	Sterimol/L: 17.374

Surface and Volume Properties
Accessible surface: 622.88	Positive charged surface: 365.013	Negative charged surface: 257.867	Volume: 338.75
Hydrophobic surface: 469.935	Hydrophilic surface: 152.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00625813
CHEMBRIDGE-ZINC00468409