MMsINC Database Search


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MMsINC code: MMs02821764

Type: Neutral
Formula: C₁₄H₂₂N₂O₄

SMILES:

O(CC(O)CNC(C)(C)C)c1cccc(C)c1[N+](=O)[O-]

InChI:

InChI=1/C14H22N2O4/c1-10-6-5-7-12(13(10)16(18)19)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4964 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.93199	SlogP: 2.03102	Reactive groups: 0

Topological Properties
Globularity: 0.0456895	Sterimol/B1: 3.55629	Sterimol/B2: 3.66414	Sterimol/B3: 3.94116
Sterimol/B4: 5.35686	Sterimol/L: 16.8371

Surface and Volume Properties
Accessible surface: 553.058	Positive charged surface: 326.215	Negative charged surface: 226.843	Volume: 277.5
Hydrophobic surface: 368.074	Hydrophilic surface: 184.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02821765
PUBCHEM-ZINC01841494