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MMsINC code: MMs03584547

Type: Ionized
Formula: C₁₇H₁₈NO₅-

SMILES:

O(C)C1CC(=CC=C1OC)CC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H19NO5/c1-22-14-8-7-11(9-15(14)23-2)10-16(19)18-13-6-4-3-5-12(13)17(20)21/h3-8,15H,9-10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2186 kcal/mol

Physical Properties
Molecular Weight: 316.333 g/mol	logS: -2.97978	SlogP: 1.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0710967	Sterimol/B1: 2.42616	Sterimol/B2: 2.92936	Sterimol/B3: 4.16986
Sterimol/B4: 6.86416	Sterimol/L: 17.0703

Surface and Volume Properties
Accessible surface: 569.521	Positive charged surface: 374.477	Negative charged surface: 195.044	Volume: 300.25
Hydrophobic surface: 454.329	Hydrophilic surface: 115.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03584546
PUBCHEM-ZINC06180323