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MMsINC code: MMs01479406

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C14H18N2O5/c1-3-11(4-2)15-13(17)9-21-14(18)10-6-5-7-12(8-10)16(19)20/h5-8,11H,3-4,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8397 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -3.78737	SlogP: 2.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0500106	Sterimol/B1: 2.30671	Sterimol/B2: 2.50553	Sterimol/B3: 4.53128
Sterimol/B4: 6.31873	Sterimol/L: 17.3898

Surface and Volume Properties
Accessible surface: 546.557	Positive charged surface: 312.982	Negative charged surface: 233.575	Volume: 274.25
Hydrophobic surface: 356.233	Hydrophilic surface: 190.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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.