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MMsINC code: MMs02811327

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(CC(O)CN1CCC(CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H22N2O4/c1-12-6-8-16(9-7-12)10-14(18)11-21-15-4-2-13(3-5-15)17(19)20/h2-5,12,14,18H,6-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2326 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -3.19021	SlogP: 2.0664	Reactive groups: 0

Topological Properties
Globularity: 0.0331304	Sterimol/B1: 3.02712	Sterimol/B2: 3.29472	Sterimol/B3: 3.92922
Sterimol/B4: 4.47764	Sterimol/L: 19.1128

Surface and Volume Properties
Accessible surface: 558.506	Positive charged surface: 356.277	Negative charged surface: 202.229	Volume: 284.375
Hydrophobic surface: 406.105	Hydrophilic surface: 152.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02811328
PUBCHEM-ZINC01473262