MMsINC Database Search


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MMsINC code: MMs03779665

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

O1C(CCC1N1C=C(C)C(=O)NC1=O)C(O)CC(=O)C

InChI:

InChI=1/C13H18N2O5/c1-7-6-15(13(19)14-12(7)18)11-4-3-10(20-11)9(17)5-8(2)16/h6,9-11,17H,3-5H2,1-2H3,(H,14,18,19)/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2613 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -0.91785	SlogP: 0.2871	Reactive groups: 1

Topological Properties
Globularity: 0.107715	Sterimol/B1: 2.35188	Sterimol/B2: 3.27117	Sterimol/B3: 5.08489
Sterimol/B4: 5.91538	Sterimol/L: 15.1851

Surface and Volume Properties
Accessible surface: 506.475	Positive charged surface: 330.23	Negative charged surface: 176.245	Volume: 255.125
Hydrophobic surface: 333.526	Hydrophilic surface: 172.949

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.