MMsINC Database Search


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MMsINC code: MMs03715098

Type: Neutral
Formula: C₁₂H₂₄N₂O₄

SMILES:

OCC(NC(=O)CCC(=O)NC(CC)CO)CC

InChI:

InChI=1/C12H24N2O4/c1-3-9(7-15)13-11(17)5-6-12(18)14-10(4-2)8-16/h9-10,15-16H,3-8H2,1-2H3,(H,13,17)(H,14,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8738 kcal/mol

Physical Properties
Molecular Weight: 260.334 g/mol	logS: -0.3524	SlogP: -0.4592	Reactive groups: 0

Topological Properties
Globularity: 0.0787731	Sterimol/B1: 2.38787	Sterimol/B2: 2.50989	Sterimol/B3: 5.0899
Sterimol/B4: 5.56569	Sterimol/L: 15.6498

Surface and Volume Properties
Accessible surface: 527.28	Positive charged surface: 427.506	Negative charged surface: 99.7739	Volume: 260.875
Hydrophobic surface: 338.142	Hydrophilic surface: 189.138

Pharmacophoric Properties
Hydrogen bond donors: 4	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.