MMsINC Database Search


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MMsINC code: MMs02335802

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O1N(C(C)(C)C)C1c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H14N2O3/c1-11(2,3)12-10(16-12)8-6-4-5-7-9(8)13(14)15/h4-7,10H,1-3H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.324 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.07538	SlogP: 2.7346	Reactive groups: 1

Topological Properties
Globularity: 0.100121	Sterimol/B1: 2.18285	Sterimol/B2: 4.48615	Sterimol/B3: 4.80636
Sterimol/B4: 4.91066	Sterimol/L: 12.3512

Surface and Volume Properties
Accessible surface: 421.786	Positive charged surface: 214.571	Negative charged surface: 207.215	Volume: 208.375
Hydrophobic surface: 301.686	Hydrophilic surface: 120.1

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.