MMsINC Database Search


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MMsINC code: MMs00811688

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(C(=O)Nc1ccccc1[N+](=O)[O-])C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H18N2O4/c1-11-8-9-14(10-12(11)2)23-13(3)17(20)18-15-6-4-5-7-16(15)19(21)22/h4-10,13H,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.134 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.49697	SlogP: 3.61764	Reactive groups: 0

Topological Properties
Globularity: 0.0415312	Sterimol/B1: 2.30675	Sterimol/B2: 3.7091	Sterimol/B3: 4.63603
Sterimol/B4: 5.52313	Sterimol/L: 16.9779

Surface and Volume Properties
Accessible surface: 565.715	Positive charged surface: 292.927	Negative charged surface: 272.788	Volume: 296.25
Hydrophobic surface: 441.526	Hydrophilic surface: 124.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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.