MMsINC Database Search


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MMsINC code: MMs03779603

Type: Neutral
Formula: C₁₁H₁₆N₂O₄

SMILES:

O1CCC(N2C=C(C)C(=O)NC2=O)C1CCO

InChI:

InChI=1/C11H16N2O4/c1-7-6-13(11(16)12-10(7)15)8-3-5-17-9(8)2-4-14/h6,8-9,14H,2-5H2,1H3,(H,12,15,16)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1124 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -0.81649	SlogP: -0.0181	Reactive groups: 0

Topological Properties
Globularity: 0.225733	Sterimol/B1: 2.5084	Sterimol/B2: 5.06312	Sterimol/B3: 5.06319
Sterimol/B4: 5.16415	Sterimol/L: 10.9381

Surface and Volume Properties
Accessible surface: 435.262	Positive charged surface: 317.768	Negative charged surface: 117.493	Volume: 218.875
Hydrophobic surface: 286.594	Hydrophilic surface: 148.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.