MMsINC Database Search


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MMsINC code: MMs03076067

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1CC(N2C=C(C)C(=O)NC2=O)C(CO)C1CO

InChI:

InChI=1/C11H16N2O5/c1-6-2-13(11(17)12-10(6)16)8-5-18-9(4-15)7(8)3-14/h2,7-9,14-15H,3-5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0119 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.28674	SlogP: -1.1898	Reactive groups: 0

Topological Properties
Globularity: 0.145686	Sterimol/B1: 3.55301	Sterimol/B2: 3.9561	Sterimol/B3: 4.09499
Sterimol/B4: 4.58727	Sterimol/L: 13.0318

Surface and Volume Properties
Accessible surface: 446.218	Positive charged surface: 318.607	Negative charged surface: 127.611	Volume: 227.625
Hydrophobic surface: 237.826	Hydrophilic surface: 208.392

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.