MMsINC Database Search


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MMsINC code: MMs03131584

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)=1.90503 kcal/mol

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

Topological Properties
Globularity: 0.0981933	Sterimol/B1: 2.66135	Sterimol/B2: 3.26814	Sterimol/B3: 3.34178
Sterimol/B4: 5.57697	Sterimol/L: 12.5165

Surface and Volume Properties
Accessible surface: 417.339	Positive charged surface: 309.029	Negative charged surface: 108.31	Volume: 195.25
Hydrophobic surface: 204.763	Hydrophilic surface: 212.576

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.