MMsINC Database Search


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MMsINC code: MMs00528408

Type: Neutral
Formula: C₁₀H₂₀N₂O₄

SMILES:

OC(=O)C(N)CCCCCCC(N)C(O)=O

InChI:

InChI=1/C10H20N2O4/c11-7(9(13)14)5-3-1-2-4-6-8(12)10(15)16/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2404 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -0.80246	SlogP: 0.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0587287	Sterimol/B1: 2.70146	Sterimol/B2: 3.251	Sterimol/B3: 3.35546
Sterimol/B4: 3.83929	Sterimol/L: 16.1843

Surface and Volume Properties
Accessible surface: 487.334	Positive charged surface: 345.868	Negative charged surface: 141.467	Volume: 224.625
Hydrophobic surface: 197.438	Hydrophilic surface: 289.896

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: no related molecules available.