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MMsINC code: MMs01608664

Type: Neutral
Formula: C₁₆H₂₀N₂O₇

SMILES:

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

InChI:

InChI=1/C16H20N2O7/c1-9(2)10(3)17-15(19)8-25-16(20)11-6-13-14(24-5-4-23-13)7-12(11)18(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1983 kcal/mol

Physical Properties
Molecular Weight: 352.343 g/mol	logS: -4.03697	SlogP: 1.6835	Reactive groups: 0

Topological Properties
Globularity: 0.0330371	Sterimol/B1: 2.50699	Sterimol/B2: 4.36243	Sterimol/B3: 4.59799
Sterimol/B4: 6.13595	Sterimol/L: 18.7252

Surface and Volume Properties
Accessible surface: 603.632	Positive charged surface: 385.435	Negative charged surface: 218.197	Volume: 313.5
Hydrophobic surface: 389.608	Hydrophilic surface: 214.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.