MMsINC Database Search


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MMsINC code: MMs02470010

Type: Neutral
Formula: C₁₄H₂₂N₂O₆

SMILES:

O=C1NC(CC1)C(=O)NC(CCC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C14H22N2O6/c1-3-21-12(18)8-6-10(14(20)22-4-2)16-13(19)9-5-7-11(17)15-9/h9-10H,3-8H2,1-2H3,(H,15,17)(H,16,19)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5221 kcal/mol

Physical Properties
Molecular Weight: 314.338 g/mol	logS: -1.72266	SlogP: -0.3438	Reactive groups: 1

Topological Properties
Globularity: 0.0607059	Sterimol/B1: 3.10428	Sterimol/B2: 3.34514	Sterimol/B3: 3.62624
Sterimol/B4: 9.66645	Sterimol/L: 16.2411

Surface and Volume Properties
Accessible surface: 604.031	Positive charged surface: 422.949	Negative charged surface: 181.082	Volume: 295.375
Hydrophobic surface: 381.12	Hydrophilic surface: 222.911

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.