MMsINC Database Search


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MMsINC code: MMs03040675

Type: Neutral
Formula: C₁₃H₁₈N₂O₆

SMILES:

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

InChI:

InChI=1/C13H18N2O6/c1-4-21-13(16)9(14)5-8-6-11(19-2)12(20-3)7-10(8)15(17)18/h6-7,9H,4-5,14H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.282 kcal/mol

Physical Properties
Molecular Weight: 298.295 g/mol	logS: -2.73764	SlogP: 1.04487	Reactive groups: 0

Topological Properties
Globularity: 0.0459067	Sterimol/B1: 2.44824	Sterimol/B2: 4.08908	Sterimol/B3: 4.12671
Sterimol/B4: 6.23123	Sterimol/L: 15.9223

Surface and Volume Properties
Accessible surface: 529.29	Positive charged surface: 371.613	Negative charged surface: 157.677	Volume: 268.25
Hydrophobic surface: 356.016	Hydrophilic surface: 173.274

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.