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MMsINC code: MMs02905416

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O=C1N(CCCC)C(C(CC1)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H20N2O5/c1-2-3-10-17-14(19)9-8-13(16(20)21)15(17)11-4-6-12(7-5-11)18(22)23/h4-7,13,15H,2-3,8-10H2,1H3,(H,20,21)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.413 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.2443	SlogP: 2.8547	Reactive groups: 0

Topological Properties
Globularity: 0.11464	Sterimol/B1: 2.78714	Sterimol/B2: 3.9442	Sterimol/B3: 5.93636
Sterimol/B4: 7.40214	Sterimol/L: 13.1419

Surface and Volume Properties
Accessible surface: 518.113	Positive charged surface: 287.633	Negative charged surface: 230.48	Volume: 288.125
Hydrophobic surface: 320.662	Hydrophilic surface: 197.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02905417
PUBCHEM-ZINC02597331