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MMsINC code: MMs01543229

Type: Neutral
Formula: C₁₆H₂₁N₃O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(NC)cc1)CC(=O)N1CCCCC1C

InChI:

InChI=1/C16H21N3O5/c1-11-5-3-4-8-18(11)15(20)10-24-16(21)12-6-7-13(17-2)14(9-12)19(22)23/h6-7,9,11,17H,3-5,8,10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.969 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -3.50124	SlogP: 2.1943	Reactive groups: 0

Topological Properties
Globularity: 0.0198187	Sterimol/B1: 2.26224	Sterimol/B2: 3.02164	Sterimol/B3: 3.21541
Sterimol/B4: 7.53106	Sterimol/L: 17.7098

Surface and Volume Properties
Accessible surface: 584.976	Positive charged surface: 387.559	Negative charged surface: 197.417	Volume: 309.25
Hydrophobic surface: 416.393	Hydrophilic surface: 168.583

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.