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MMsINC code: MMs01474470

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCCCC)=O)c1C

InChI:

InChI=1/C17H20N2O4/c1-3-4-10-18-14(20)11-22-17(21)15-12(2)23-19-16(15)13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3864 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -4.3383	SlogP: 2.72312	Reactive groups: 0

Topological Properties
Globularity: 0.0317703	Sterimol/B1: 3.16964	Sterimol/B2: 3.61346	Sterimol/B3: 5.64397
Sterimol/B4: 6.9115	Sterimol/L: 17.7447

Surface and Volume Properties
Accessible surface: 609.922	Positive charged surface: 367.158	Negative charged surface: 242.765	Volume: 308.875
Hydrophobic surface: 476.33	Hydrophilic surface: 133.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.