MMsINC Database Search


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MMsINC code: MMs01637962

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O(C)c1cc(ccc1O)\C=C\C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C18H16N2O7/c1-26-16-10-12(2-8-15(16)21)3-9-18(23)27-11-17(22)19-13-4-6-14(7-5-13)20(24)25/h2-10,21H,11H2,1H3,(H,19,22)/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.895 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -4.74752	SlogP: 2.5041	Reactive groups: 0

Topological Properties
Globularity: 0.00712247	Sterimol/B1: 2.49269	Sterimol/B2: 2.68454	Sterimol/B3: 2.73412
Sterimol/B4: 6.41216	Sterimol/L: 22.2706

Surface and Volume Properties
Accessible surface: 649.689	Positive charged surface: 355.864	Negative charged surface: 293.825	Volume: 323.75
Hydrophobic surface: 418.424	Hydrophilic surface: 231.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.