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MMsINC code: MMs00624981

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)c1cccc(C)c1C

InChI:

InChI=1/C17H18N2O4/c1-11-6-4-9-16(12(11)2)23-13(3)17(20)18-14-7-5-8-15(10-14)19(21)22/h4-10,13H,1-3H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.858 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.18352	SlogP: 3.61764	Reactive groups: 0

Topological Properties
Globularity: 0.0384365	Sterimol/B1: 3.20804	Sterimol/B2: 3.29431	Sterimol/B3: 3.5767
Sterimol/B4: 5.42952	Sterimol/L: 18.3469

Surface and Volume Properties
Accessible surface: 565.063	Positive charged surface: 294.605	Negative charged surface: 270.458	Volume: 294
Hydrophobic surface: 428.672	Hydrophilic surface: 136.391

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.