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MMsINC code: MMs01636538

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CCC(=O)Nc1cc([N+](=O)[O-])ccc1)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9191 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.73823	SlogP: 3.61924	Reactive groups: 0

Topological Properties
Globularity: 0.0197664	Sterimol/B1: 1.969	Sterimol/B2: 2.82917	Sterimol/B3: 3.29264
Sterimol/B4: 7.72638	Sterimol/L: 18.3792

Surface and Volume Properties
Accessible surface: 587.711	Positive charged surface: 326.949	Negative charged surface: 260.763	Volume: 296.375
Hydrophobic surface: 463.471	Hydrophilic surface: 124.24

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.