MMsINC Database Search


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MMsINC code: MMs03247348

Type: Neutral
Formula: C₁₇H₁₄N₂O₇

SMILES:

O(C)c1cc(C(=O)\C=C\c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1
OC

InChI:

InChI=1/C17H14N2O7/c1-25-16-9-13(14(19(23)24)10-17(16)26-2)15(20)8-5-11-3-6-12(7-4-11)18(21)22/h3-10H,1-2H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.294 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -5.64473	SlogP: 3.4163	Reactive groups: 1

Topological Properties
Globularity: 0.00697341	Sterimol/B1: 2.39393	Sterimol/B2: 2.56761	Sterimol/B3: 2.84633
Sterimol/B4: 8.66671	Sterimol/L: 18.6493

Surface and Volume Properties
Accessible surface: 586.252	Positive charged surface: 294.863	Negative charged surface: 291.388	Volume: 306.5
Hydrophobic surface: 386.392	Hydrophilic surface: 199.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.