MMsINC Database Search


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MMsINC code: MMs03539483

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)C(CN1CCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O4/c16-13(17)12(9-14-7-1-2-8-14)10-3-5-11(6-4-10)15(18)19/h3-6,12H,1-2,7-9H2,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.788 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.53081	SlogP: 1.8588	Reactive groups: 0

Topological Properties
Globularity: 0.120862	Sterimol/B1: 2.48142	Sterimol/B2: 3.15111	Sterimol/B3: 4.40601
Sterimol/B4: 4.94554	Sterimol/L: 14.6006

Surface and Volume Properties
Accessible surface: 479.703	Positive charged surface: 293.023	Negative charged surface: 186.68	Volume: 243.375
Hydrophobic surface: 319.381	Hydrophilic surface: 160.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.