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MMsINC code: MMs00057445

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

Oc1c(CCC)c(NCC)c([N+](=O)[O-])cc1C(=O)C

InChI:

InChI=1/C13H18N2O4/c1-4-6-9-12(14-5-2)11(15(18)19)7-10(8(3)16)13(9)17/h7,14,17H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.451 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -3.44001	SlogP: 2.88727	Reactive groups: 0

Topological Properties
Globularity: 0.0859053	Sterimol/B1: 2.19811	Sterimol/B2: 2.61208	Sterimol/B3: 3.54128
Sterimol/B4: 8.23019	Sterimol/L: 12.6817

Surface and Volume Properties
Accessible surface: 477.35	Positive charged surface: 282.15	Negative charged surface: 195.2	Volume: 253.25
Hydrophobic surface: 286.024	Hydrophilic surface: 191.326

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

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.