MMsINC Database Search


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MMsINC code: MMs02188149

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2726 kcal/mol

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

Topological Properties
Globularity: 0.0985759	Sterimol/B1: 2.23093	Sterimol/B2: 3.25305	Sterimol/B3: 4.41174
Sterimol/B4: 5.9261	Sterimol/L: 12.2803

Surface and Volume Properties
Accessible surface: 446.501	Positive charged surface: 313.634	Negative charged surface: 132.867	Volume: 225.125
Hydrophobic surface: 213.636	Hydrophilic surface: 232.865

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.