MMsINC Database Search


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MMsINC code: MMs00357422

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(C(=O)CC1C(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N2O4/c1-12(13-5-3-2-4-6-13)16-11-17(21)19(18(16)22)14-7-9-15(10-8-14)20(23)24/h2-10,12,16H,11H2,1H3/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.004 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.79035	SlogP: 3.278	Reactive groups: 0

Topological Properties
Globularity: 0.077046	Sterimol/B1: 2.21838	Sterimol/B2: 2.61596	Sterimol/B3: 4.83924
Sterimol/B4: 6.34617	Sterimol/L: 17.6984

Surface and Volume Properties
Accessible surface: 549.493	Positive charged surface: 265.147	Negative charged surface: 284.346	Volume: 298
Hydrophobic surface: 384.033	Hydrophilic surface: 165.46

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

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.