MMsINC Database Search


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MMsINC code: MMs00041270

Type: Neutral
Formula: C₁₁H₁₈N₂O₅

SMILES:

O(C(=O)C1N(CC(NC(=O)COC)C1)C(=O)C)C

InChI:

InChI=1/C11H18N2O5/c1-7(14)13-5-8(12-10(15)6-17-2)4-9(13)11(16)18-3/h8-9H,4-6H2,1-3H3,(H,12,15)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3416 kcal/mol

Physical Properties
Molecular Weight: 258.274 g/mol	logS: -0.73847	SlogP: -1.0886	Reactive groups: 0

Topological Properties
Globularity: 0.0559034	Sterimol/B1: 2.22632	Sterimol/B2: 2.56682	Sterimol/B3: 3.69636
Sterimol/B4: 8.10433	Sterimol/L: 15.7365

Surface and Volume Properties
Accessible surface: 508.86	Positive charged surface: 395.033	Negative charged surface: 113.827	Volume: 241.625
Hydrophobic surface: 388.405	Hydrophilic surface: 120.455

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.