MMsINC Database Search


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MMsINC code: MMs02676357

Type: Neutral
Formula: C₉H₁₄N₂O₅

SMILES:

O1C(CO)C(O)CC1N1CCC(=O)NC1=O

InChI:

InChI=1/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1683 kcal/mol

Physical Properties
Molecular Weight: 230.22 g/mol	logS: 0.11469	SlogP: -1.6035	Reactive groups: 0

Topological Properties
Globularity: 0.138031	Sterimol/B1: 2.67064	Sterimol/B2: 2.74937	Sterimol/B3: 4.10273
Sterimol/B4: 5.69431	Sterimol/L: 11.3101

Surface and Volume Properties
Accessible surface: 403.508	Positive charged surface: 287.935	Negative charged surface: 115.574	Volume: 195.875
Hydrophobic surface: 183.275	Hydrophilic surface: 220.233

Pharmacophoric Properties
Hydrogen bond donors: 3	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.