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MMsINC code: MMs03786745

Type: Neutral
Formula: C₁₃H₂₀N₂O₄

SMILES:

Oc1ccc(cc1)CC(N(CCO)CCO)C(=O)N

InChI:

InChI=1/C13H20N2O4/c14-13(19)12(15(5-7-16)6-8-17)9-10-1-3-11(18)4-2-10/h1-4,12,16-18H,5-9H2,(H2,14,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.784 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -0.82933	SlogP: -0.92483	Reactive groups: 0

Topological Properties
Globularity: 0.251125	Sterimol/B1: 3.92708	Sterimol/B2: 4.27973	Sterimol/B3: 4.34426
Sterimol/B4: 5.31019	Sterimol/L: 12.6698

Surface and Volume Properties
Accessible surface: 471.147	Positive charged surface: 354.829	Negative charged surface: 116.318	Volume: 255.125
Hydrophobic surface: 270.505	Hydrophilic surface: 200.642

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

MMs03786746
PUBCHEM-ZINC06535735