MMsINC Database Search


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MMsINC code: MMs00009362

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3006 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: -1.17965	SlogP: 0.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0790557	Sterimol/B1: 3.27938	Sterimol/B2: 3.58137	Sterimol/B3: 4.8522
Sterimol/B4: 5.37288	Sterimol/L: 13.4079

Surface and Volume Properties
Accessible surface: 480.94	Positive charged surface: 323.17	Negative charged surface: 157.77	Volume: 227
Hydrophobic surface: 198.191	Hydrophilic surface: 282.749

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00009363
ACROSORGANICS-ZINC01576318