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MMsINC code: MMs03070343

Type: Ionized
Formula: C₁₉H₁₅NO₅-2

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C19H17NO5/c1-2-25-13-5-3-4-11(8-13)18-15(10-17(21)22)14-9-12(19(23)24)6-7-16(14)20-18/h3-9,20H,2,10H2,1H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5667 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.96872	SlogP: 0.88947	Reactive groups: 0

Topological Properties
Globularity: 0.0609654	Sterimol/B1: 2.95943	Sterimol/B2: 3.45863	Sterimol/B3: 4.65582
Sterimol/B4: 7.13266	Sterimol/L: 17.9439

Surface and Volume Properties
Accessible surface: 576.647	Positive charged surface: 296.909	Negative charged surface: 275.086	Volume: 309.625
Hydrophobic surface: 364.115	Hydrophilic surface: 212.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs03070342
PUBCHEM-ZINC03752620