MMsINC Database Search


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MMsINC code: MMs00621443

Type: Neutral
Formula: C₁₃H₁₈N₂O₆

SMILES:

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

InChI:

InChI=1/C13H18N2O6/c1-8(7-19-2)14-13(16)9-5-11(20-3)12(21-4)6-10(9)15(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0014 kcal/mol

Physical Properties
Molecular Weight: 298.295 g/mol	logS: -2.89185	SlogP: 1.3767	Reactive groups: 0

Topological Properties
Globularity: 0.0730911	Sterimol/B1: 3.42942	Sterimol/B2: 3.61855	Sterimol/B3: 3.95852
Sterimol/B4: 8.08374	Sterimol/L: 15.3987

Surface and Volume Properties
Accessible surface: 539.363	Positive charged surface: 405.121	Negative charged surface: 134.242	Volume: 270.125
Hydrophobic surface: 406.061	Hydrophilic surface: 133.302

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