MMsINC Database Search


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MMsINC code: MMs03093572

Type: Neutral
Formula: C₁₃H₂₂N₂O₄

SMILES:

O(CCCC)C1C=C(CC(N)C1NC(=O)C)C(O)=O

InChI:

InChI=1/C13H22N2O4/c1-3-4-5-19-11-7-9(13(17)18)6-10(14)12(11)15-8(2)16/h7,10-12H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6871 kcal/mol

Physical Properties
Molecular Weight: 270.329 g/mol	logS: -1.19068	SlogP: 0.4184	Reactive groups: 0

Topological Properties
Globularity: 0.058218	Sterimol/B1: 2.97374	Sterimol/B2: 3.23822	Sterimol/B3: 4.86365
Sterimol/B4: 7.28589	Sterimol/L: 13.935

Surface and Volume Properties
Accessible surface: 522.896	Positive charged surface: 371.315	Negative charged surface: 151.582	Volume: 264.875
Hydrophobic surface: 306.847	Hydrophilic surface: 216.049

Pharmacophoric Properties
Hydrogen bond donors: 4	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.