MMsINC Database Search


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MMsINC code: MMs00267728

Type: Neutral
Formula: C₁₈H₁₂N₂O₇

SMILES:

O1c2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2C2=C(CCC2)C1=
O

InChI:

InChI=1/C18H12N2O7/c21-18-14-3-1-2-12(14)13-6-5-11(9-17(13)27-18)26-16-7-4-10(19(22)23)8-15(16)20(24)25/h4-9H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.926 kcal/mol

Physical Properties
Molecular Weight: 368.301 g/mol	logS: -6.8947	SlogP: 4.1518	Reactive groups: 0

Topological Properties
Globularity: 0.0860581	Sterimol/B1: 3.72317	Sterimol/B2: 3.86733	Sterimol/B3: 4.93505
Sterimol/B4: 6.76514	Sterimol/L: 16.7764

Surface and Volume Properties
Accessible surface: 574.67	Positive charged surface: 265.176	Negative charged surface: 309.494	Volume: 301.75
Hydrophobic surface: 350.106	Hydrophilic surface: 224.564

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.