MMsINC Database Search


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MMsINC code: MMs02193788

Type: Neutral
Formula: C₁₂H₁₆N₂O₅

SMILES:

O1C(CCC1N1C=CC(=O)NC1=O)COC(=O)CC

InChI:

InChI=1/C12H16N2O5/c1-2-11(16)18-7-8-3-4-10(19-8)14-6-5-9(15)13-12(14)17/h5-6,8,10H,2-4,7H2,1H3,(H,13,15,17)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.08988 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -1.50011	SlogP: 0.5102	Reactive groups: 1

Topological Properties
Globularity: 0.0495057	Sterimol/B1: 3.11297	Sterimol/B2: 3.49597	Sterimol/B3: 4.14242
Sterimol/B4: 5.65291	Sterimol/L: 14.8201

Surface and Volume Properties
Accessible surface: 491.082	Positive charged surface: 319.423	Negative charged surface: 171.659	Volume: 240.625
Hydrophobic surface: 298.843	Hydrophilic surface: 192.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.