MMsINC Database Search


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MMsINC code: MMs00479473

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(14)8(18-9)5-17-2/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3009 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.63809	SlogP: -0.4357	Reactive groups: 0

Topological Properties
Globularity: 0.139274	Sterimol/B1: 2.44151	Sterimol/B2: 3.51515	Sterimol/B3: 4.91802
Sterimol/B4: 4.98624	Sterimol/L: 14.3718

Surface and Volume Properties
Accessible surface: 463.95	Positive charged surface: 346.698	Negative charged surface: 117.251	Volume: 229.5
Hydrophobic surface: 314.449	Hydrophilic surface: 149.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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.