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MMsINC code: MMs00625162

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(O)=O)c1ccccc1OC

InChI:

InChI=1/C17H17NO5/c1-22-14-4-2-3-5-15(14)23-11-16(19)18-13-8-6-12(7-9-13)10-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.225 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.51294	SlogP: 2.33977	Reactive groups: 0

Topological Properties
Globularity: 0.0185477	Sterimol/B1: 2.4873	Sterimol/B2: 2.72122	Sterimol/B3: 3.50868
Sterimol/B4: 7.43999	Sterimol/L: 19.0969

Surface and Volume Properties
Accessible surface: 586.614	Positive charged surface: 385.929	Negative charged surface: 200.684	Volume: 294.375
Hydrophobic surface: 431.489	Hydrophilic surface: 155.125

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00625163
CHEMBRIDGE-ZINC00467017