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MMsINC code: MMs00625813

Type: Neutral
Formula: C₂₀H₂₃NO₄

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)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.655 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.26769	SlogP: 4.22422	Reactive groups: 0

Topological Properties
Globularity: 0.0311125	Sterimol/B1: 1.9908	Sterimol/B2: 2.67398	Sterimol/B3: 4.50379
Sterimol/B4: 8.96509	Sterimol/L: 17.6208

Surface and Volume Properties
Accessible surface: 616.313	Positive charged surface: 391.549	Negative charged surface: 224.764	Volume: 339.5
Hydrophobic surface: 457.64	Hydrophilic surface: 158.673

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

MMs00625814
CHEMBRIDGE-ZINC00468409