MMsINC Database Search


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MMsINC code: MMs00786967

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1[N+](=O)[O-])c1c(cc(cc1C)C)C

InChI:

InChI=1/C17H18N2O4/c1-11-8-12(2)17(13(3)9-11)23-10-16(20)18-14-6-4-5-7-15(14)19(21)22/h4-9H,10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.047 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.01678	SlogP: 3.53756	Reactive groups: 0

Topological Properties
Globularity: 0.0607066	Sterimol/B1: 3.3731	Sterimol/B2: 3.98667	Sterimol/B3: 4.11694
Sterimol/B4: 5.02787	Sterimol/L: 17.3092

Surface and Volume Properties
Accessible surface: 563.153	Positive charged surface: 301.796	Negative charged surface: 261.357	Volume: 299.625
Hydrophobic surface: 457.262	Hydrophilic surface: 105.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.