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MMsINC code: MMs01604153

Type: Neutral
Formula: C₁₇H₂₀N₂O₇

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C17H20N2O7/c20-16(18-11-4-2-1-3-5-11)10-26-17(21)12-8-14-15(25-7-6-24-14)9-13(12)19(22)23/h8-9,11H,1-7,10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3355 kcal/mol

Physical Properties
Molecular Weight: 364.354 g/mol	logS: -4.45015	SlogP: 1.9717	Reactive groups: 0

Topological Properties
Globularity: 0.0268725	Sterimol/B1: 3.24105	Sterimol/B2: 3.26202	Sterimol/B3: 5.00655
Sterimol/B4: 6.07779	Sterimol/L: 18.4966

Surface and Volume Properties
Accessible surface: 614.71	Positive charged surface: 417.342	Negative charged surface: 197.368	Volume: 319.125
Hydrophobic surface: 449.591	Hydrophilic surface: 165.119

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.