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MMsINC code: MMs01526690

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C14H18N2O4/c1-9-5-10(2)8-15(7-9)12-4-3-11(14(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.694 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -3.22961	SlogP: 2.7753	Reactive groups: 0

Topological Properties
Globularity: 0.148537	Sterimol/B1: 2.40862	Sterimol/B2: 2.49189	Sterimol/B3: 5.38879
Sterimol/B4: 6.65963	Sterimol/L: 13.8389

Surface and Volume Properties
Accessible surface: 478.119	Positive charged surface: 297.966	Negative charged surface: 180.153	Volume: 259.25
Hydrophobic surface: 278.513	Hydrophilic surface: 199.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01526691
ENAMINE-ZINC03884588