MMsINC Database Search


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MMsINC code: MMs02234544

Type: Neutral
Formula: C₁₂H₂₀N₂O₄

SMILES:

O(CC#CCOC(=O)NC(C)C)C(=O)NC(C)C

InChI:

InChI=1/C12H20N2O4/c1-9(2)13-11(15)17-7-5-6-8-18-12(16)14-10(3)4/h9-10H,7-8H2,1-4H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.7457 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -2.3264	SlogP: 1.25901	Reactive groups: 0

Topological Properties
Globularity: 0.026135	Sterimol/B1: 2.50979	Sterimol/B2: 2.56664	Sterimol/B3: 4.12099
Sterimol/B4: 4.30957	Sterimol/L: 20.014

Surface and Volume Properties
Accessible surface: 572.411	Positive charged surface: 389.156	Negative charged surface: 183.254	Volume: 260
Hydrophobic surface: 307.17	Hydrophilic surface: 265.241

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

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.