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MMsINC code: MMs03783115

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

O1N(CCCCCC(O)=O)C1Cc1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C14H18N2O6/c17-12-6-5-10(8-11(12)16(20)21)9-13-15(22-13)7-3-1-2-4-14(18)19/h5-6,8,13,17H,1-4,7,9H2,(H,18,19)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8692 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -2.27634	SlogP: 2.06117	Reactive groups: 1

Topological Properties
Globularity: 0.0443901	Sterimol/B1: 2.6268	Sterimol/B2: 3.17107	Sterimol/B3: 4.04104
Sterimol/B4: 6.35201	Sterimol/L: 19.4958

Surface and Volume Properties
Accessible surface: 562.862	Positive charged surface: 326.234	Negative charged surface: 236.629	Volume: 275.875
Hydrophobic surface: 331.652	Hydrophilic surface: 231.21

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03783116
PUBCHEM-ZINC06525103