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MMsINC code: MMs01301527

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O=C1Nc2c(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/h3-4,6-7,13H,1-2,5,8-9H2,(H,17,23)(H,18,22)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1073 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.63239	SlogP: 1.0526	Reactive groups: 0

Topological Properties
Globularity: 0.0281518	Sterimol/B1: 2.50377	Sterimol/B2: 2.86846	Sterimol/B3: 3.62443
Sterimol/B4: 6.99486	Sterimol/L: 20.1876

Surface and Volume Properties
Accessible surface: 589.848	Positive charged surface: 370.01	Negative charged surface: 219.838	Volume: 291.25
Hydrophobic surface: 346.403	Hydrophilic surface: 243.445

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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