MMsINC Database Search


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MMsINC code: MMs02279053

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1C(COC1CO)CN1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O5/c1-6-2-12(10(15)11-9(6)14)3-7-5-16-8(4-13)17-7/h2,7-8,13H,3-5H2,1H3,(H,11,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4263 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.43632	SlogP: -0.8242	Reactive groups: 0

Topological Properties
Globularity: 0.136993	Sterimol/B1: 2.11584	Sterimol/B2: 2.6856	Sterimol/B3: 4.20923
Sterimol/B4: 6.70177	Sterimol/L: 12.0772

Surface and Volume Properties
Accessible surface: 440.981	Positive charged surface: 314.584	Negative charged surface: 126.397	Volume: 209.875
Hydrophobic surface: 261.998	Hydrophilic surface: 178.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.