MMsINC Database Search


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MMsINC code: MMs02516657

Type: Neutral
Formula: C₂₀H₁₆N₂O₇

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C/1\CCC\C(=C/c2cc([N+](=O)[O-])c(O
)cc2)\C\1=O

InChI:

InChI=1/C20H16N2O7/c23-18-6-4-12(10-16(18)21(26)27)8-14-2-1-3-15(20(14)25)9-13-5-7-19(24)17(11-13)22(28)29/h4-11,23-24H,1-3H2/b14-8+,15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.046 kcal/mol

Physical Properties
Molecular Weight: 396.355 g/mol	logS: -5.77297	SlogP: 4.1342	Reactive groups: 1

Topological Properties
Globularity: 0.0560799	Sterimol/B1: 2.78454	Sterimol/B2: 3.72577	Sterimol/B3: 4.48583
Sterimol/B4: 6.15874	Sterimol/L: 18.6995

Surface and Volume Properties
Accessible surface: 614.919	Positive charged surface: 293.089	Negative charged surface: 321.83	Volume: 338.125
Hydrophobic surface: 342.217	Hydrophilic surface: 272.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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.