MMsINC Database Search


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MMsINC code: MMs02513186

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1C(CO)C(OC)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H14N2O5/c1-16-6-4-9(17-7(6)5-13)12-3-2-8(14)11-10(12)15/h2-3,6-7,9,13H,4-5H2,1H3,(H,11,14,15)/t6-,7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0155 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.62114	SlogP: -0.8258	Reactive groups: 0

Topological Properties
Globularity: 0.114055	Sterimol/B1: 2.44406	Sterimol/B2: 2.53432	Sterimol/B3: 4.53362
Sterimol/B4: 6.86671	Sterimol/L: 12.788

Surface and Volume Properties
Accessible surface: 432.372	Positive charged surface: 305.662	Negative charged surface: 126.709	Volume: 209.5
Hydrophobic surface: 244.575	Hydrophilic surface: 187.797

Pharmacophoric Properties
Hydrogen bond donors: 2	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.