MMsINC Database Search


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MMsINC code: MMs02127971

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O1CCN(CC1)C(=O)Nc1c(OC)cccc1OC

InChI:

InChI=1/C13H18N2O4/c1-17-10-4-3-5-11(18-2)12(10)14-13(16)15-6-8-19-9-7-15/h3-5H,6-9H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1715 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.71444	SlogP: 1.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0716294	Sterimol/B1: 2.50529	Sterimol/B2: 3.34077	Sterimol/B3: 3.61694
Sterimol/B4: 8.94675	Sterimol/L: 13.3006

Surface and Volume Properties
Accessible surface: 497.522	Positive charged surface: 419.717	Negative charged surface: 77.8049	Volume: 251.125
Hydrophobic surface: 449.395	Hydrophilic surface: 48.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.