MMsINC Database Search


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MMsINC code: MMs03098476

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

O=C(\C(=C\c1cc([N+](=O)[O-])ccc1)\C)\C=C\c1cc([N+](=O)[O-])c
cc1

InChI:

InChI=1/C18H14N2O5/c1-13(10-15-5-3-7-17(12-15)20(24)25)18(21)9-8-14-4-2-6-16(11-14)19(22)23/h2-12H,1H3/b9-8+,13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.119 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -6.06674	SlogP: 4.1888	Reactive groups: 1

Topological Properties
Globularity: 0.0459626	Sterimol/B1: 2.0503	Sterimol/B2: 3.45389	Sterimol/B3: 3.81902
Sterimol/B4: 9.0381	Sterimol/L: 16.5117

Surface and Volume Properties
Accessible surface: 573.397	Positive charged surface: 235.911	Negative charged surface: 337.486	Volume: 304.375
Hydrophobic surface: 398.061	Hydrophilic surface: 175.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.