MMsINC Database Search


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MMsINC code: MMs03400343

Type: Neutral
Formula: C₁₂H₂₄N₂O₄

SMILES:

O(CC(CC)(COC(=O)N)C)C(=O)NCCCC

InChI:

InChI=1/C12H24N2O4/c1-4-6-7-14-11(16)18-9-12(3,5-2)8-17-10(13)15/h4-9H2,1-3H3,(H2,13,15)(H,14,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.51688 kcal/mol

Physical Properties
Molecular Weight: 260.334 g/mol	logS: -2.36004	SlogP: 2.0243	Reactive groups: 0

Topological Properties
Globularity: 0.0520442	Sterimol/B1: 2.62486	Sterimol/B2: 3.86818	Sterimol/B3: 4.18463
Sterimol/B4: 4.6098	Sterimol/L: 19.05

Surface and Volume Properties
Accessible surface: 544.908	Positive charged surface: 404.675	Negative charged surface: 140.232	Volume: 260.875
Hydrophobic surface: 312.075	Hydrophilic surface: 232.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.