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MMsINC code: MMs00686986

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C21H23NO4/c23-20(22-19-9-5-4-8-18(19)21(24)25)14-26-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.357 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -6.34907	SlogP: 4.45	Reactive groups: 0

Topological Properties
Globularity: 0.0265841	Sterimol/B1: 3.56001	Sterimol/B2: 3.77376	Sterimol/B3: 3.77659
Sterimol/B4: 6.21245	Sterimol/L: 20.2408

Surface and Volume Properties
Accessible surface: 630.996	Positive charged surface: 414.69	Negative charged surface: 216.305	Volume: 342
Hydrophobic surface: 500.785	Hydrophilic surface: 130.211

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

MMs00686987
CHEMBRIDGE-ZINC01202511