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MMsINC code: MMs02342137

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CCNC(C)c1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-13(14-5-3-2-4-6-14)18-11-12-23-17(20)15-7-9-16(10-8-15)19(21)22/h2-10,13,18H,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9637 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.41889	SlogP: 3.1979	Reactive groups: 0

Topological Properties
Globularity: 0.086827	Sterimol/B1: 2.06988	Sterimol/B2: 4.84892	Sterimol/B3: 4.86743
Sterimol/B4: 5.55278	Sterimol/L: 17.9129

Surface and Volume Properties
Accessible surface: 587.649	Positive charged surface: 316.804	Negative charged surface: 270.845	Volume: 299.375
Hydrophobic surface: 440.43	Hydrophilic surface: 147.219

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

MMs02342138
NCID-ZINC01716537