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MMsINC code: MMs01114466

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-27-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)23-21(24)18-9-5-6-10-19(18)22(25)26/h2-14,20H,1H3,(H,23,24)(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9846 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.08659	SlogP: 4.0083	Reactive groups: 0

Topological Properties
Globularity: 0.123198	Sterimol/B1: 3.31891	Sterimol/B2: 3.84339	Sterimol/B3: 5.17619
Sterimol/B4: 8.96714	Sterimol/L: 15.77

Surface and Volume Properties
Accessible surface: 620.796	Positive charged surface: 381.936	Negative charged surface: 238.859	Volume: 348.25
Hydrophobic surface: 513.106	Hydrophilic surface: 107.69

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

MMs01114467
CHEMSTAR-ZINC04523745