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MMsINC code: MMs03213312

Type: Ionized
Formula: C₁₅H₁₆NO₅-

SMILES:

O1C(\C=C\C(O)C)C(Nc2ccc(cc2)C(=O)[O-])CC1=O

InChI:

InChI=1/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/p-1/b7-2+/t9-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0902 kcal/mol

Physical Properties
Molecular Weight: 290.295 g/mol	logS: -2.48061	SlogP: 0.0831	Reactive groups: 0

Topological Properties
Globularity: 0.0807333	Sterimol/B1: 2.36039	Sterimol/B2: 3.61886	Sterimol/B3: 4.03174
Sterimol/B4: 7.75464	Sterimol/L: 15.5911

Surface and Volume Properties
Accessible surface: 522.993	Positive charged surface: 284.984	Negative charged surface: 238.01	Volume: 269
Hydrophobic surface: 282.611	Hydrophilic surface: 240.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03213311
PUBCHEM-ZINC05141660