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MMsINC code: MMs02851419

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

O1CCOc2c1cc1c(N(C=C(C(O)=O)C1=O)CC)c2

InChI:

InChI=1/C14H13NO5/c1-2-15-7-9(14(17)18)13(16)8-5-11-12(6-10(8)15)20-4-3-19-11/h5-7H,2-4H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4569 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -2.62085	SlogP: 1.4489	Reactive groups: 1

Topological Properties
Globularity: 0.0398266	Sterimol/B1: 2.11119	Sterimol/B2: 2.56011	Sterimol/B3: 3.54743
Sterimol/B4: 7.91019	Sterimol/L: 13.7107

Surface and Volume Properties
Accessible surface: 462.651	Positive charged surface: 317.887	Negative charged surface: 144.764	Volume: 240.75
Hydrophobic surface: 284.319	Hydrophilic surface: 178.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02851420
PUBCHEM-ZINC02014971