MMsINC Database Search


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MMsINC code: MMs03131809

Type: Neutral
Formula: C₁₁H₂₀N₂O₅

SMILES:

OC(=O)C(NC(=O)CCC(N)C(O)=O)CC(C)C

InChI:

InChI=1/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2105 kcal/mol

Physical Properties
Molecular Weight: 260.29 g/mol	logS: -1.08926	SlogP: -0.206	Reactive groups: 0

Topological Properties
Globularity: 0.0760727	Sterimol/B1: 1.969	Sterimol/B2: 3.16124	Sterimol/B3: 4.71888
Sterimol/B4: 6.72632	Sterimol/L: 14.788

Surface and Volume Properties
Accessible surface: 511.801	Positive charged surface: 339.941	Negative charged surface: 171.861	Volume: 246
Hydrophobic surface: 203.327	Hydrophilic surface: 308.474

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03131810
PUBCHEM-ZINC04545920