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MMsINC code: MMs01479409

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)NC(CCC)C

InChI:

InChI=1/C14H18N2O5/c1-3-5-10(2)15-13(17)9-21-14(18)11-6-4-7-12(8-11)16(19)20/h4,6-8,10H,3,5,9H2,1-2H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.372 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -4.10082	SlogP: 2.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0458372	Sterimol/B1: 2.28258	Sterimol/B2: 2.44959	Sterimol/B3: 4.51189
Sterimol/B4: 6.05128	Sterimol/L: 18.4967

Surface and Volume Properties
Accessible surface: 557.396	Positive charged surface: 318.094	Negative charged surface: 239.302	Volume: 276.25
Hydrophobic surface: 352.17	Hydrophilic surface: 205.226

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: no related molecules available.