MMsINC Database Search


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MMsINC code: MMs02512684

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1C(CO)C(OC)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(17-2)8(5-14)18-9/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.846 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.63809	SlogP: -0.4357	Reactive groups: 0

Topological Properties
Globularity: 0.117048	Sterimol/B1: 2.84288	Sterimol/B2: 3.57857	Sterimol/B3: 4.45127
Sterimol/B4: 6.48833	Sterimol/L: 13.0493

Surface and Volume Properties
Accessible surface: 457.792	Positive charged surface: 332.4	Negative charged surface: 125.392	Volume: 226.75
Hydrophobic surface: 278.304	Hydrophilic surface: 179.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.