MMsINC Database Search


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

MMsINC code: MMs03966405

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(C)c1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(OC)=O

InChI:

InChI=1/C19H17NO5/c1-24-13-9-7-12(8-10-13)11-16(19(23)25-2)20-17(21)14-5-3-4-6-15(14)18(20)22/h3-10,16H,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0709 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.22265	SlogP: 2.07547	Reactive groups: 0

Topological Properties
Globularity: 0.124541	Sterimol/B1: 3.73473	Sterimol/B2: 3.81085	Sterimol/B3: 6.52561
Sterimol/B4: 7.38682	Sterimol/L: 13.6423

Surface and Volume Properties
Accessible surface: 573.214	Positive charged surface: 365.334	Negative charged surface: 207.879	Volume: 314.125
Hydrophobic surface: 481.933	Hydrophilic surface: 91.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.