MMsINC Database Search


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MMsINC code: MMs02272692

Type: Neutral
Formula: C₁₀H₁₂N₂O₆

SMILES:

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

InChI:

InChI=1/C10H12N2O6/c13-4-7-6(17-5-14)3-9(18-7)12-2-1-8(15)11-10(12)16/h1-2,5-7,9,13H,3-4H2,(H,11,15,16)/t6-,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4897 kcal/mol

Physical Properties
Molecular Weight: 256.214 g/mol	logS: -0.78295	SlogP: -1.2992	Reactive groups: 0

Topological Properties
Globularity: 0.179745	Sterimol/B1: 3.14689	Sterimol/B2: 4.38638	Sterimol/B3: 4.77289
Sterimol/B4: 5.03784	Sterimol/L: 12.853

Surface and Volume Properties
Accessible surface: 439.876	Positive charged surface: 273.358	Negative charged surface: 166.517	Volume: 211.75
Hydrophobic surface: 195.149	Hydrophilic surface: 244.727

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.