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MMsINC code: MMs03913969

Type: Neutral
Formula: C₁₇H₁₆N₂O₈

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(CCC(O)=O)(C)c1cc([N+](=O)[O-])c(O)c
c1

InChI:

InChI=1/C17H16N2O8/c1-17(7-6-16(22)23,10-2-4-14(20)12(8-10)18(24)25)11-3-5-15(21)13(9-11)19(26)27/h2-5,8-9,20-21H,6-7H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.875 kcal/mol

Physical Properties
Molecular Weight: 376.321 g/mol	logS: -4.82713	SlogP: 3.085	Reactive groups: 0

Topological Properties
Globularity: 0.318681	Sterimol/B1: 2.0498	Sterimol/B2: 3.93908	Sterimol/B3: 7.28058
Sterimol/B4: 7.49646	Sterimol/L: 13.8012

Surface and Volume Properties
Accessible surface: 570.433	Positive charged surface: 270.929	Negative charged surface: 299.504	Volume: 311.5
Hydrophobic surface: 220.78	Hydrophilic surface: 349.653

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03913970
SIAL-ZINC02164719