MMsINC Database Search


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MMsINC code: MMs03676400

Type: Neutral
Formula: C₁₆H₁₂N₂O₇

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C\C(=O)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C16H12N2O7/c1-25-15-9-10(8-13(16(15)20)18(23)24)2-7-14(19)11-3-5-12(6-4-11)17(21)22/h2-9,20H,1H3/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.7 kcal/mol

Physical Properties
Molecular Weight: 344.279 g/mol	logS: -5.2324	SlogP: 3.1133	Reactive groups: 1

Topological Properties
Globularity: 0.0033373	Sterimol/B1: 2.34737	Sterimol/B2: 2.36548	Sterimol/B3: 2.38438
Sterimol/B4: 7.9296	Sterimol/L: 17.84

Surface and Volume Properties
Accessible surface: 566.748	Positive charged surface: 251.88	Negative charged surface: 314.867	Volume: 287.75
Hydrophobic surface: 324.458	Hydrophilic surface: 242.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.