MMsINC Database Search


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MMsINC code: MMs03070985

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)C1N(CCCC1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H16N2O4/c16-13(17)12-7-3-4-8-14(12)9-10-5-1-2-6-11(10)15(18)19/h1-2,5-6,12H,3-4,7-9H2,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.936 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.79655	SlogP: 2.3003	Reactive groups: 0

Topological Properties
Globularity: 0.2641	Sterimol/B1: 2.68921	Sterimol/B2: 3.59912	Sterimol/B3: 5.02709
Sterimol/B4: 6.45995	Sterimol/L: 10.866

Surface and Volume Properties
Accessible surface: 442.537	Positive charged surface: 251.142	Negative charged surface: 191.395	Volume: 238.5
Hydrophobic surface: 293.946	Hydrophilic surface: 148.591

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.