MMsINC Database Search


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MMsINC code: MMs02486904

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1C(C)C(O)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O5/c1-5-4-13(11(17)12-10(5)16)8-3-7(14)9(15)6(2)18-8/h4,6-9,14-15H,3H2,1-2H3,(H,12,16,17)/t6-,7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7502 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.62012	SlogP: -0.7013	Reactive groups: 0

Topological Properties
Globularity: 0.147836	Sterimol/B1: 2.86483	Sterimol/B2: 4.07134	Sterimol/B3: 4.54923
Sterimol/B4: 5.29278	Sterimol/L: 11.6634

Surface and Volume Properties
Accessible surface: 425.421	Positive charged surface: 275.728	Negative charged surface: 149.693	Volume: 221.75
Hydrophobic surface: 216.374	Hydrophilic surface: 209.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.