MMsINC Database Search


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MMsINC code: MMs00323941

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(C(=O)CC1Cc1cc(ccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N2O4/c1-12-3-2-4-13(9-12)10-14-11-17(21)19(18(14)22)15-5-7-16(8-6-15)20(23)24/h2-9,14H,10-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6868 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.74905	SlogP: 3.02539	Reactive groups: 0

Topological Properties
Globularity: 0.0683886	Sterimol/B1: 2.36171	Sterimol/B2: 4.12819	Sterimol/B3: 4.52713
Sterimol/B4: 5.83567	Sterimol/L: 17.0295

Surface and Volume Properties
Accessible surface: 554.331	Positive charged surface: 277.559	Negative charged surface: 276.772	Volume: 300.625
Hydrophobic surface: 413.587	Hydrophilic surface: 140.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.