MMsINC Database Search


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MMsINC code: MMs00590503

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccccc1C(C)C

InChI:

InChI=1/C17H18N2O4/c1-12(2)15-8-3-4-9-16(15)23-11-17(20)18-13-6-5-7-14(10-13)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.765 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.41283	SlogP: 3.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0402598	Sterimol/B1: 2.28738	Sterimol/B2: 2.84148	Sterimol/B3: 4.92343
Sterimol/B4: 7.21494	Sterimol/L: 17.3201

Surface and Volume Properties
Accessible surface: 577.745	Positive charged surface: 315.85	Negative charged surface: 261.895	Volume: 297
Hydrophobic surface: 409.269	Hydrophilic surface: 168.476

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.