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MMsINC code: MMs02611124

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(c1ccc(NC(=O)CC2(CCCC2)CC(O)=O)cc1)c1ccccc1

InChI:

InChI=1/C21H23NO4/c23-19(14-21(15-20(24)25)12-4-5-13-21)22-16-8-10-18(11-9-16)26-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-15H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.048 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.28997	SlogP: 4.8426	Reactive groups: 0

Topological Properties
Globularity: 0.0749644	Sterimol/B1: 3.16923	Sterimol/B2: 3.85551	Sterimol/B3: 5.05245
Sterimol/B4: 5.47424	Sterimol/L: 18.5077

Surface and Volume Properties
Accessible surface: 621.192	Positive charged surface: 396.428	Negative charged surface: 224.764	Volume: 343
Hydrophobic surface: 517.329	Hydrophilic surface: 103.863

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

MMs02611125
PEAKDALE-ZINC01498903