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MMsINC code: MMs03783116

Type: Ionized
Formula: C₁₄H₁₇N₂O₆-

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)/p-1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6635 kcal/mol

Physical Properties
Molecular Weight: 309.298 g/mol	logS: -2.53679	SlogP: 0.72647	Reactive groups: 1

Topological Properties
Globularity: 0.032565	Sterimol/B1: 2.51368	Sterimol/B2: 2.52079	Sterimol/B3: 3.8239
Sterimol/B4: 6.69209	Sterimol/L: 19.1347

Surface and Volume Properties
Accessible surface: 558.648	Positive charged surface: 306.418	Negative charged surface: 252.23	Volume: 277.375
Hydrophobic surface: 337.222	Hydrophilic surface: 221.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03783115
PUBCHEM-ZINC06525103