MMsINC Database Search


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MMsINC code: MMs00031278

Type: Neutral
Formula: C₁₀H₁₈N₂O₄

SMILES:

O1C2C(OCC2OC)C(NC(=O)NCC)C1

InChI:

InChI=1/C10H18N2O4/c1-3-11-10(13)12-6-4-15-9-7(14-2)5-16-8(6)9/h6-9H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1109 kcal/mol

Physical Properties
Molecular Weight: 230.264 g/mol	logS: -0.65714	SlogP: -0.5133	Reactive groups: 1

Topological Properties
Globularity: 0.0568957	Sterimol/B1: 2.70986	Sterimol/B2: 3.32424	Sterimol/B3: 3.67273
Sterimol/B4: 3.81461	Sterimol/L: 16.4366

Surface and Volume Properties
Accessible surface: 463.829	Positive charged surface: 389.503	Negative charged surface: 74.326	Volume: 219.5
Hydrophobic surface: 340.58	Hydrophilic surface: 123.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.