MMsINC Database Search


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MMsINC code: MMs00786610

Type: Neutral
Formula: C₁₅H₂₂N₂O₆

SMILES:

O(C)c1cc(C(=O)NCCCOC(C)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C15H22N2O6/c1-10(2)23-7-5-6-16-15(18)11-8-13(21-3)14(22-4)9-12(11)17(19)20/h8-10H,5-7H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3953 kcal/mol

Physical Properties
Molecular Weight: 326.349 g/mol	logS: -3.42083	SlogP: 2.1569	Reactive groups: 0

Topological Properties
Globularity: 0.0388825	Sterimol/B1: 2.18349	Sterimol/B2: 5.24495	Sterimol/B3: 5.37225
Sterimol/B4: 6.17543	Sterimol/L: 19.0761

Surface and Volume Properties
Accessible surface: 609.489	Positive charged surface: 439.424	Negative charged surface: 170.065	Volume: 305.375
Hydrophobic surface: 441.255	Hydrophilic surface: 168.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.