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MMsINC code: MMs01301529

Type: Tautomer
Formula: C₁₆H₁₈N₂O₅

SMILES:

Oc1[nH]c2c(cccc2)c1C(=O)C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C16H18N2O5/c19-12(20)8-2-1-5-9-17-16(23)14(21)13-10-6-3-4-7-11(10)18-15(13)22/h3-4,6-7,18,22H,1-2,5,8-9H2,(H,17,23)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9995 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.58464	SlogP: 1.8174	Reactive groups: 0

Topological Properties
Globularity: 0.0281035	Sterimol/B1: 2.54456	Sterimol/B2: 3.1568	Sterimol/B3: 3.6438
Sterimol/B4: 7.37133	Sterimol/L: 20.0268

Surface and Volume Properties
Accessible surface: 590.623	Positive charged surface: 358.353	Negative charged surface: 228.257	Volume: 293
Hydrophobic surface: 344.988	Hydrophilic surface: 245.635

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs01301527
ENAMINE-ZINC03191967