MMsINC Database Search


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MMsINC code: MMs03781516

Type: Neutral
Formula: C₁₁H₁₆N₂O₄

SMILES:

O=C1NC(=O)N(C=C1C)CC1(CC1CO)CO

InChI:

InChI=1/C11H16N2O4/c1-7-3-13(10(17)12-9(7)16)5-11(6-15)2-8(11)4-14/h3,8,14-15H,2,4-6H2,1H3,(H,12,16,17)/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7588 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -0.29676	SlogP: -0.5671	Reactive groups: 0

Topological Properties
Globularity: 0.117959	Sterimol/B1: 2.99498	Sterimol/B2: 3.76764	Sterimol/B3: 3.77044
Sterimol/B4: 4.84909	Sterimol/L: 12.6323

Surface and Volume Properties
Accessible surface: 430.888	Positive charged surface: 294.664	Negative charged surface: 136.225	Volume: 221.875
Hydrophobic surface: 204.352	Hydrophilic surface: 226.536

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.