MMsINC Database Search


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MMsINC code: MMs00074846

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H16N2O5/c18-13-9-12(16-5-7-22-8-6-16)14(19)17(13)11-3-1-10(2-4-11)15(20)21/h1-4,12H,5-9H2,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5524 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.05782	SlogP: 0.3489	Reactive groups: 0

Topological Properties
Globularity: 0.122105	Sterimol/B1: 2.80093	Sterimol/B2: 3.45825	Sterimol/B3: 5.25489
Sterimol/B4: 5.2785	Sterimol/L: 15.2618

Surface and Volume Properties
Accessible surface: 507.614	Positive charged surface: 331.663	Negative charged surface: 175.951	Volume: 270.75
Hydrophobic surface: 335.219	Hydrophilic surface: 172.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Ions/Tautomers related molecules

MMs00074847
ASINEX-ZINC00100429