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MMsINC code: MMs00816911

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C(=O)C1CCCN(C1)Cc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C15H20N2O4/c1-2-21-15(18)13-6-4-8-16(11-13)10-12-5-3-7-14(9-12)17(19)20/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7764 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -3.0908	SlogP: 2.6363	Reactive groups: 0

Topological Properties
Globularity: 0.070748	Sterimol/B1: 2.73451	Sterimol/B2: 4.45919	Sterimol/B3: 4.5737
Sterimol/B4: 4.75728	Sterimol/L: 17.3993

Surface and Volume Properties
Accessible surface: 546.994	Positive charged surface: 345.512	Negative charged surface: 201.482	Volume: 279.75
Hydrophobic surface: 402.634	Hydrophilic surface: 144.36

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00816912
CHEMBRIDGE-ZINC04978097