MMsINC Database Search


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MMsINC code: MMs03759145

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1CC(N2C=CC(=O)NC2=O)C(O)C1C(OC)OC

InChI:

InChI=1/C11H16N2O6/c1-17-10(18-2)9-8(15)6(5-19-9)13-4-3-7(14)12-11(13)16/h3-4,6,8-10,15H,5H2,1-2H3,(H,12,14,16)/t6-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2944 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.56201	SlogP: -1.2009	Reactive groups: 0

Topological Properties
Globularity: 0.106644	Sterimol/B1: 3.12122	Sterimol/B2: 3.70067	Sterimol/B3: 4.45203
Sterimol/B4: 4.58465	Sterimol/L: 13.5993

Surface and Volume Properties
Accessible surface: 446.877	Positive charged surface: 340.77	Negative charged surface: 106.108	Volume: 232.5
Hydrophobic surface: 315.298	Hydrophilic surface: 131.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.