MMsINC Database Search


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MMsINC code: MMs00627363

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C(N1CCCC1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O3/c1-10(13(16)14-8-2-3-9-14)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1582 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.03087	SlogP: 2.3207	Reactive groups: 0

Topological Properties
Globularity: 0.0924037	Sterimol/B1: 2.18355	Sterimol/B2: 2.36007	Sterimol/B3: 4.73893
Sterimol/B4: 4.98735	Sterimol/L: 14.7749

Surface and Volume Properties
Accessible surface: 466.88	Positive charged surface: 275.717	Negative charged surface: 191.162	Volume: 236.25
Hydrophobic surface: 338.778	Hydrophilic surface: 128.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.