MMsINC Database Search


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MMsINC code: MMs00912933

Type: Neutral
Formula: C₁₀H₂₀N₂O₄

SMILES:

O(C(CNC(OC)=O)C)C(=O)NCCCC

InChI:

InChI=1/C10H20N2O4/c1-4-5-6-11-10(14)16-8(2)7-12-9(13)15-3/h8H,4-7H2,1-3H3,(H,11,14)(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.4877 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -1.46073	SlogP: 1.2572	Reactive groups: 0

Topological Properties
Globularity: 0.0358433	Sterimol/B1: 2.46031	Sterimol/B2: 3.45531	Sterimol/B3: 4.07228
Sterimol/B4: 6.63028	Sterimol/L: 16.5475

Surface and Volume Properties
Accessible surface: 517.197	Positive charged surface: 402.341	Negative charged surface: 114.856	Volume: 233.625
Hydrophobic surface: 352.069	Hydrophilic surface: 165.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.