MMsINC Database Search


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MMsINC code: MMs02188151

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1CC(O)C(CO)C1N1C=C(CC)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O5/c1-2-6-3-13(11(17)12-9(6)16)10-7(4-14)8(15)5-18-10/h3,7-8,10,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1923 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.68269	SlogP: -0.8422	Reactive groups: 0

Topological Properties
Globularity: 0.234216	Sterimol/B1: 2.33941	Sterimol/B2: 4.02656	Sterimol/B3: 4.37907
Sterimol/B4: 6.58364	Sterimol/L: 11.552

Surface and Volume Properties
Accessible surface: 440.882	Positive charged surface: 305.758	Negative charged surface: 135.125	Volume: 224
Hydrophobic surface: 209.529	Hydrophilic surface: 231.353

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.