MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00482046

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O1c2c(ccc(NC(=O)CCC(N)C(O)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C15H16N2O5/c1-8-6-14(19)22-12-7-9(2-3-10(8)12)17-13(18)5-4-11(16)15(20)21/h2-3,6-7,11H,4-5,16H2,1H3,(H,17,18)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3476 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -3.07438	SlogP: 1.1395	Reactive groups: 0

Topological Properties
Globularity: 0.0245523	Sterimol/B1: 2.70411	Sterimol/B2: 3.51619	Sterimol/B3: 3.53757
Sterimol/B4: 6.25416	Sterimol/L: 16.8348

Surface and Volume Properties
Accessible surface: 540.652	Positive charged surface: 328.842	Negative charged surface: 211.81	Volume: 270.75
Hydrophobic surface: 287.792	Hydrophilic surface: 252.86

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.