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MMsINC code: MMs01795258

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1C(N2C(CCC2=O)C(=O)NCCCC)c2c(cccc2)C1=O

InChI:

InChI=1/C17H20N2O4/c1-2-3-10-18-15(21)13-8-9-14(20)19(13)16-11-6-4-5-7-12(11)17(22)23-16/h4-7,13,16H,2-3,8-10H2,1H3,(H,18,21)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3787 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.28562	SlogP: 1.8584	Reactive groups: 0

Topological Properties
Globularity: 0.0510026	Sterimol/B1: 3.32755	Sterimol/B2: 3.96712	Sterimol/B3: 4.58875
Sterimol/B4: 5.77162	Sterimol/L: 17.9164

Surface and Volume Properties
Accessible surface: 570.454	Positive charged surface: 365.67	Negative charged surface: 204.784	Volume: 298.75
Hydrophobic surface: 430.256	Hydrophilic surface: 140.198

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