MMsINC Database Search


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MMsINC code: MMs01942513

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

OC(=O)C1C2N(CCCC2)c2c(C1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C14H16N2O4/c17-14(18)11-8-9-7-10(16(19)20)4-5-12(9)15-6-2-1-3-13(11)15/h4-5,7,11,13H,1-3,6,8H2,(H,17,18)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.41 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.79286	SlogP: 2.21057	Reactive groups: 0

Topological Properties
Globularity: 0.135516	Sterimol/B1: 2.66952	Sterimol/B2: 3.44642	Sterimol/B3: 3.87676
Sterimol/B4: 6.73349	Sterimol/L: 13.3715

Surface and Volume Properties
Accessible surface: 459.517	Positive charged surface: 272.565	Negative charged surface: 186.952	Volume: 243.375
Hydrophobic surface: 294.866	Hydrophilic surface: 164.651

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

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.