MMsINC Database Search


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MMsINC code: MMs00108397

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NC1CCCCCC1

InChI:

InChI=1/C15H20N2O4/c1-21-14-9-8-11(10-13(14)17(19)20)15(18)16-12-6-4-2-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1539 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -4.35798	SlogP: 3.056	Reactive groups: 0

Topological Properties
Globularity: 0.044274	Sterimol/B1: 2.15763	Sterimol/B2: 3.14689	Sterimol/B3: 3.7829
Sterimol/B4: 6.85848	Sterimol/L: 16.3387

Surface and Volume Properties
Accessible surface: 523.835	Positive charged surface: 340.566	Negative charged surface: 183.269	Volume: 273.625
Hydrophobic surface: 410.488	Hydrophilic surface: 113.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.