MMsINC Database Search


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MMsINC code: MMs02282172

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0387 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: -0.97976	SlogP: 0.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0534077	Sterimol/B1: 2.18266	Sterimol/B2: 2.57396	Sterimol/B3: 4.04006
Sterimol/B4: 5.02463	Sterimol/L: 15.6009

Surface and Volume Properties
Accessible surface: 480.146	Positive charged surface: 322.051	Negative charged surface: 158.095	Volume: 226.875
Hydrophobic surface: 203.949	Hydrophilic surface: 276.197

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.