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MMsINC code: MMs00625815

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.641 kcal/mol

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

Topological Properties
Globularity: 0.0381911	Sterimol/B1: 1.969	Sterimol/B2: 2.38608	Sterimol/B3: 4.9733
Sterimol/B4: 8.83406	Sterimol/L: 17.6046

Surface and Volume Properties
Accessible surface: 628.743	Positive charged surface: 397.368	Negative charged surface: 231.374	Volume: 338.125
Hydrophobic surface: 464.375	Hydrophilic surface: 164.368

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

MMs00625816
CHEMBRIDGE-ZINC00468410